Symmetry of EOM-EE(EA)-CCSD

Questions
#1

Hello,
I’m new to qchem and I’m using 4.4 version in my lab.

I used mixed basis set for phenoxide to perform EOM-EE-CCSD.
After optimizing the penoxide at first, I checked the C2V symmetry and then turned the EOM calculation.

But
-EE_SINGLETS:
Inconsistent with the number of irreps in the molecule.
word came up.

The INPUT FILE I wrote is:

$molecule
-1 1
C 0.0000000 1.2151483 0.2410758
C 0.0000000 1.2041023 -1.1514372
C -0.0000000 0.0000000 1.0315022
C -0.0000000 -1.2151483 0.2410758
C -0.0000000 -1.2041023 -1.1514372
C 0.0000000 -0.0000000 -1.8807141
O -0.0000000 0.0000000 2.3055113
H 0.0000000 2.1625467 0.7878091
H 0.0000000 2.1578043 -1.6915752
H -0.0000000 -2.1625467 0.7878091
H -0.0000000 -2.1578043 -1.6915752
H 0.0000000 -0.0000000 -2.9727272
$end

$rem
BASIS = Mixed
EE_SINGLETS = [0,0,1,0]
GUI = 2
METHOD = EOM-CCSD
$end

$basis
C 1
S 9 1.00
6.665000D+03 6.920000D-04
1.000000D+03 5.329000D-03
2.280000D+02 2.707700D-02
6.471000D+01 1.017180D-01
2.106000D+01 2.747400D-01
7.495000D+00 4.485640D-01
2.797000D+00 2.850740D-01
5.215000D-01 1.520400D-02
1.596000D-01 -3.191000D-03
S 9 1.00
6.665000D+03 -1.460000D-04
1.000000D+03 -1.154000D-03
2.280000D+02 -5.725000D-03
6.471000D+01 -2.331200D-02
2.106000D+01 -6.395500D-02
7.495000D+00 -1.499810D-01
2.797000D+00 -1.272620D-01
5.215000D-01 5.445290D-01
1.596000D-01 5.804960D-01
S 1 1.00
1.596000D-01 1.000000D+00
S 1 1.00
0.0469000 1.0000000
P 4 1.00
9.439000D+00 3.810900D-02
2.002000D+00 2.094800D-01
5.456000D-01 5.085570D-01
1.517000D-01 4.688420D-01
P 1 1.00
1.517000D-01 1.000000D+00
P 1 1.00
0.0404100 1.0000000
D 1 1.00
5.500000D-01 1.0000000
D 1 1.00
0.1510000 1.0000000
S 1 1.00
1.37820E-2 1.0000000
S 1 1.00
4.04998E-3 1.0000000
S 1 1.00
1.19013E-3 1.0000000
S 1 1.00
3.4973E-4 1.0000000
S 1 1.00
1.02771E-04 1.0000000
S 1 1.00
3.02004E-05 1.0000000
S 1 1.00
8.87468E-06 1.0000000

C 2
S 9 1.00
6.665000D+03 6.920000D-04
1.000000D+03 5.329000D-03
2.280000D+02 2.707700D-02
6.471000D+01 1.017180D-01
2.106000D+01 2.747400D-01
7.495000D+00 4.485640D-01
2.797000D+00 2.850740D-01
5.215000D-01 1.520400D-02
1.596000D-01 -3.191000D-03
S 9 1.00
6.665000D+03 -1.460000D-04
1.000000D+03 -1.154000D-03
2.280000D+02 -5.725000D-03
6.471000D+01 -2.331200D-02
2.106000D+01 -6.395500D-02
7.495000D+00 -1.499810D-01
2.797000D+00 -1.272620D-01
5.215000D-01 5.445290D-01
1.596000D-01 5.804960D-01
S 1 1.00
1.596000D-01 1.000000D+00
S 1 1.00
0.0469000 1.0000000
P 4 1.00
9.439000D+00 3.810900D-02
2.002000D+00 2.094800D-01
5.456000D-01 5.085570D-01
1.517000D-01 4.688420D-01
P 1 1.00
1.517000D-01 1.000000D+00
P 1 1.00
0.0404100 1.0000000
D 1 1.00
5.500000D-01 1.0000000
D 1 1.00
0.1510000 1.0000000
S 1 1.00
1.37820E-2 1.0000000
S 1 1.00
4.04998E-3 1.0000000
S 1 1.00
1.19013E-3 1.0000000
S 1 1.00
3.4973E-4 1.0000000
S 1 1.00
1.02771E-04 1.0000000
S 1 1.00
3.02004E-05 1.0000000
S 1 1.00
8.87468E-06 1.0000000

C 3
S 9 1.00
6.665000D+03 6.920000D-04
1.000000D+03 5.329000D-03
2.280000D+02 2.707700D-02
6.471000D+01 1.017180D-01
2.106000D+01 2.747400D-01
7.495000D+00 4.485640D-01
2.797000D+00 2.850740D-01
5.215000D-01 1.520400D-02
1.596000D-01 -3.191000D-03
S 9 1.00
6.665000D+03 -1.460000D-04
1.000000D+03 -1.154000D-03
2.280000D+02 -5.725000D-03
6.471000D+01 -2.331200D-02
2.106000D+01 -6.395500D-02
7.495000D+00 -1.499810D-01
2.797000D+00 -1.272620D-01
5.215000D-01 5.445290D-01
1.596000D-01 5.804960D-01
S 1 1.00
1.596000D-01 1.000000D+00
S 1 1.00
0.0469000 1.0000000
P 4 1.00
9.439000D+00 3.810900D-02
2.002000D+00 2.094800D-01
5.456000D-01 5.085570D-01
1.517000D-01 4.688420D-01
P 1 1.00
1.517000D-01 1.000000D+00
P 1 1.00
0.0404100 1.0000000
D 1 1.00
5.500000D-01 1.0000000
D 1 1.00
0.1510000 1.0000000
S 1 1.00
1.37820E-2 1.0000000
S 1 1.00
4.04998E-3 1.0000000
S 1 1.00
1.19013E-3 1.0000000
S 1 1.00
3.4973E-4 1.0000000
S 1 1.00
1.02771E-04 1.0000000
S 1 1.00
3.02004E-05 1.0000000
S 1 1.00
8.87468E-06 1.0000000

C 4
S 9 1.00
6.665000D+03 6.920000D-04
1.000000D+03 5.329000D-03
2.280000D+02 2.707700D-02
6.471000D+01 1.017180D-01
2.106000D+01 2.747400D-01
7.495000D+00 4.485640D-01
2.797000D+00 2.850740D-01
5.215000D-01 1.520400D-02
1.596000D-01 -3.191000D-03
S 9 1.00
6.665000D+03 -1.460000D-04
1.000000D+03 -1.154000D-03
2.280000D+02 -5.725000D-03
6.471000D+01 -2.331200D-02
2.106000D+01 -6.395500D-02
7.495000D+00 -1.499810D-01
2.797000D+00 -1.272620D-01
5.215000D-01 5.445290D-01
1.596000D-01 5.804960D-01
S 1 1.00
1.596000D-01 1.000000D+00
S 1 1.00
0.0469000 1.0000000
P 4 1.00
9.439000D+00 3.810900D-02
2.002000D+00 2.094800D-01
5.456000D-01 5.085570D-01
1.517000D-01 4.688420D-01
P 1 1.00
1.517000D-01 1.000000D+00
P 1 1.00
0.0404100 1.0000000
D 1 1.00
5.500000D-01 1.0000000
D 1 1.00
0.1510000 1.0000000
S 1 1.00
1.37820E-2 1.0000000
S 1 1.00
4.04998E-3 1.0000000
S 1 1.00
1.19013E-3 1.0000000
S 1 1.00
3.4973E-4 1.0000000
S 1 1.00
1.02771E-04 1.0000000
S 1 1.00
3.02004E-05 1.0000000
S 1 1.00
8.87468E-06 1.0000000

C 5
S 9 1.00
6.665000D+03 6.920000D-04
1.000000D+03 5.329000D-03
2.280000D+02 2.707700D-02
6.471000D+01 1.017180D-01
2.106000D+01 2.747400D-01
7.495000D+00 4.485640D-01
2.797000D+00 2.850740D-01
5.215000D-01 1.520400D-02
1.596000D-01 -3.191000D-03
S 9 1.00
6.665000D+03 -1.460000D-04
1.000000D+03 -1.154000D-03
2.280000D+02 -5.725000D-03
6.471000D+01 -2.331200D-02
2.106000D+01 -6.395500D-02
7.495000D+00 -1.499810D-01
2.797000D+00 -1.272620D-01
5.215000D-01 5.445290D-01
1.596000D-01 5.804960D-01
S 1 1.00
1.596000D-01 1.000000D+00
S 1 1.00
0.0469000 1.0000000
P 4 1.00
9.439000D+00 3.810900D-02
2.002000D+00 2.094800D-01
5.456000D-01 5.085570D-01
1.517000D-01 4.688420D-01
P 1 1.00
1.517000D-01 1.000000D+00
P 1 1.00
0.0404100 1.0000000
D 1 1.00
5.500000D-01 1.0000000
D 1 1.00
0.1510000 1.0000000
S 1 1.00
1.37820E-2 1.0000000
S 1 1.00
4.04998E-3 1.0000000
S 1 1.00
1.19013E-3 1.0000000
S 1 1.00
3.4973E-4 1.0000000
S 1 1.00
1.02771E-04 1.0000000
S 1 1.00
3.02004E-05 1.0000000
S 1 1.00
8.87468E-06 1.0000000

C 6
S 9 1.00
6.665000D+03 6.920000D-04
1.000000D+03 5.329000D-03
2.280000D+02 2.707700D-02
6.471000D+01 1.017180D-01
2.106000D+01 2.747400D-01
7.495000D+00 4.485640D-01
2.797000D+00 2.850740D-01
5.215000D-01 1.520400D-02
1.596000D-01 -3.191000D-03
S 9 1.00
6.665000D+03 -1.460000D-04
1.000000D+03 -1.154000D-03
2.280000D+02 -5.725000D-03
6.471000D+01 -2.331200D-02
2.106000D+01 -6.395500D-02
7.495000D+00 -1.499810D-01
2.797000D+00 -1.272620D-01
5.215000D-01 5.445290D-01
1.596000D-01 5.804960D-01
S 1 1.00
1.596000D-01 1.000000D+00
S 1 1.00
0.0469000 1.0000000
P 4 1.00
9.439000D+00 3.810900D-02
2.002000D+00 2.094800D-01
5.456000D-01 5.085570D-01
1.517000D-01 4.688420D-01
P 1 1.00
1.517000D-01 1.000000D+00
P 1 1.00
0.0404100 1.0000000
D 1 1.00
5.500000D-01 1.0000000
D 1 1.00
0.1510000 1.0000000
S 1 1.00
1.37820E-2 1.0000000
S 1 1.00
4.04998E-3 1.0000000
S 1 1.00
1.19013E-3 1.0000000
S 1 1.00
3.4973E-4 1.0000000
S 1 1.00
1.02771E-04 1.0000000
S 1 1.00
3.02004E-05 1.0000000
S 1 1.00
8.87468E-06 1.0000000

O 7
aug-cc-pVDZ

H 8
aug-cc-pVDZ

H 9
aug-cc-pVDZ

H 10
aug-cc-pVDZ

H 11
aug-cc-pVDZ

H 12
aug-cc-pVDZ

$end

What is the problem?

#2

Using BASIS=MIXED causes Q-Chem to disable point group symmetry because different atoms in positions related by symmetry can potentially be assigned different basis sets thus breaking the symmetry. With point group symmetry disabled, EE_STATES=[0,0,1,0] becomes an invalid specification.

If using a basis that break molecular symmetry is necessary, then the EE_STATES keyword must be adjusted for C1 point group, for example EE_STATES=[4].

In your case, however, the atoms in the molecule are not assigned different basis sets. Therefore, it is possible to use BASIS=GEN, which assigns basis set on the per-element basis and does not turn symmetry off.

$molecule
-1 1
C 0.0000000 1.2151483 0.2410758
C 0.0000000 1.2041023 -1.1514372
C -0.0000000 0.0000000 1.0315022
C -0.0000000 -1.2151483 0.2410758
C -0.0000000 -1.2041023 -1.1514372
C 0.0000000 -0.0000000 -1.8807141
O -0.0000000 0.0000000 2.3055113
H 0.0000000 2.1625467 0.7878091
H 0.0000000 2.1578043 -1.6915752
H -0.0000000 -2.1625467 0.7878091
H -0.0000000 -2.1578043 -1.6915752
H 0.0000000 -0.0000000 -2.9727272
$end

$rem
!BASIS = Mixed
basis = gen
EE_SINGLETS = [0,0,1,0]
GUI = 2
METHOD = EOM-CCSD
$end

$basis
C 0
S 9 1.00
6.665000D+03 6.920000D-04
1.000000D+03 5.329000D-03
2.280000D+02 2.707700D-02
6.471000D+01 1.017180D-01
2.106000D+01 2.747400D-01
7.495000D+00 4.485640D-01
2.797000D+00 2.850740D-01
5.215000D-01 1.520400D-02
1.596000D-01 -3.191000D-03
S 9 1.00
6.665000D+03 -1.460000D-04
1.000000D+03 -1.154000D-03
2.280000D+02 -5.725000D-03
6.471000D+01 -2.331200D-02
2.106000D+01 -6.395500D-02
7.495000D+00 -1.499810D-01
2.797000D+00 -1.272620D-01
5.215000D-01 5.445290D-01
1.596000D-01 5.804960D-01
S 1 1.00
1.596000D-01 1.000000D+00
S 1 1.00
0.0469000 1.0000000
P 4 1.00
9.439000D+00 3.810900D-02
2.002000D+00 2.094800D-01
5.456000D-01 5.085570D-01
1.517000D-01 4.688420D-01
P 1 1.00
1.517000D-01 1.000000D+00
P 1 1.00
0.0404100 1.0000000
D 1 1.00
5.500000D-01 1.0000000
D 1 1.00
0.1510000 1.0000000
S 1 1.00
1.37820E-2 1.0000000
S 1 1.00
4.04998E-3 1.0000000
S 1 1.00
1.19013E-3 1.0000000
S 1 1.00
3.4973E-4 1.0000000
S 1 1.00
1.02771E-04 1.0000000
S 1 1.00
3.02004E-05 1.0000000
S 1 1.00
8.87468E-06 1.0000000
****
O 0
aug-cc-pVDZ
****
H 0
aug-cc-pVDZ
****
$end
1 Like
#3

Hello,

I am experiencing a similar issue, but with EOM-EA-CCSD(T). I am trying to run a geometry optimization of YCC, and encounter an “Inconsistent with the number of irreps in the molecule” error as well.

I have tried setting SYM_IGNORE = TRUE and CC_SYMMETRY = FALSE, but this throws the following error:

Q-Chem fatal error occurred in module /scratch/qcdevops/jenkins/workspace/build_qchem_linux_distrib/tags/qc5321/qchem/ccman2/qchem/ccman2_main.C, line 25:

libtensor::gen_block_tensor<N, BtTraits>::get_block(const index&, bool), /scratch/qcdevops/jenkins/workspace/build_qchem_linux_distrib/tags/qc5321/qchem/libtensor/libtensor/gen_block_tensor/impl/gen_b (189), symmetry_violation
Index does not correspond to a canonical block.

I also see this error when trying a single-point job. Oddly, I’m able to do a single-point calculation using EOM-CCSD(DT), which the manual says is not available for EOM-EA.

Please see below the input and output files. Any help in resolving this error would be greatly appreciated, and feel free to let me know if you’d like more info.

Input:

$molecule
1 1
 Y         0.0000000000    0.0000000000    0.0000000000
 O         0.0000000000    0.0000000000    1.8000000000
$end

$rem
    BASIS GEN
    ECP GEN
    PURECART 111
    METHOD EOM-CCSD
    EOM_CORR SD(FT)
    USE_LIBPT TRUE
    JOBTYPE OPT
    EA_STATES [1,0,0,0]
    CC_STATE_TO_OPT [1,1]
    MAX_SCF_CYCLES 250
    MEM_TOTAL 7000
    CC_BACKEND XM
$end

$comment
Y: cc-pVTZ-PP
O: cc-pVTZ
$end

$basis
y     0
s   9   1.00
    121.5550000              0.0003990
     13.3508000             -0.0373740
      8.3430400              0.2104080
      5.2126200             -0.1742590
      2.8482200             -0.4490590
      0.7360920              0.7515460
      0.3395250              0.5039130
      0.0850000              0.0381900
      0.0457190             -0.0168190
s   9   1.00
    121.5550000             -0.0001380
     13.3508000              0.0126550
      8.3430400             -0.0725770
      5.2126200              0.0689460
      2.8482200              0.1410760
      0.7360920             -0.3097690
      0.3395250             -0.3640910
      0.0850000              0.3089760
      0.0457190              0.6183900
s   9   1.00
    121.5550000             -0.0000250
     13.3508000              0.0025120
      8.3430400             -0.0493070
      5.2126200             -0.0036710
      2.8482200              0.3721140
      0.7360920             -1.0040470
      0.3395250             -0.0462620
      0.0850000              2.7996160
      0.0457190             -1.8967450
s   9   1.00
    121.5550000              0.0003360
     13.3508000             -0.0302260
      8.3430400              0.0575900
      5.2126200             -0.2202050
      2.8482200              0.8124860
      0.7360920             -2.9159010
      0.3395250              2.9601310
      0.0850000              0.3098150
      0.0457190             -3.0151070
s   1   1.00
      0.0217750              1.0000000
p   8   1.00
     15.7057000             -0.0010080
      9.8143400              0.0184510
      3.9515200             -0.1533130
      1.0287300              0.3882870
      0.5203410              0.4715490
      0.2628060              0.2442250
      0.1191270              0.0374550
      0.0532630              0.0009170
p   8   1.00
     15.7057000             -0.0001460
      9.8143400             -0.0045380
      3.9515200              0.0466130
      1.0287300             -0.1376680
      0.5203410             -0.1888270
      0.2628060             -0.1161280
      0.1191270              0.3231850
      0.0532630              0.6065240
p   8   1.00
     15.7057000             -0.0006490
      9.8143400              0.0126010
      3.9515200             -0.1098480
      1.0287300              0.3192010
      0.5203410              0.8044380
      0.2628060             -0.8756500
      0.1191270             -1.0192500
      0.0532630              0.9413270
p   8   1.00
     15.7057000              0.0008090
      9.8143400             -0.0150420
      3.9515200              0.1388090
      1.0287300             -0.6034190
      0.5203410             -0.8228890
      0.2628060              2.6576020
      0.1191270             -1.8092190
      0.0532630             -0.4174460
p   1   1.00
      0.0233840              1.0000000
d   7   1.00
     15.8535000              0.0009920
      5.0818300             -0.0052340
      1.4509500              0.0867890
      0.6892770              0.2297090
      0.3133420              0.3256070
      0.1383830              0.3432860
      0.0595550              0.2503880
d   7   1.00
     15.8535000             -0.0010910
      5.0818300              0.0056570
      1.4509500             -0.1099010
      0.6892770             -0.2902090
      0.3133420             -0.3566240
      0.1383830              0.0229490
      0.0595550              0.5623060
d   7   1.00
     15.8535000              0.0013370
      5.0818300             -0.0069910
      1.4509500              0.1521840
      0.6892770              0.4617290
      0.3133420              0.1555670
      0.1383830             -0.9016730
      0.0595550             -0.0617510
d   1   1.00
      0.0245030              1.0000000
f   1   1.00
      0.4893000              1.0000000
f   1   1.00
      0.1248000              1.0000000
g   1   1.00
      0.2769000              1.0000000
****
o     0
s   10   1.00
      1.533000D+04           5.080000D-04
      2.299000D+03           3.929000D-03
      5.224000D+02           2.024300D-02
      1.473000D+02           7.918100D-02
      4.755000D+01           2.306870D-01
      1.676000D+01           4.331180D-01
      6.207000D+00           3.502600D-01
      1.752000D+00           4.272800D-02
      6.882000D-01          -8.154000D-03
      2.384000D-01           2.381000D-03
s   10   1.00
      1.533000D+04          -1.150000D-04
      2.299000D+03          -8.950000D-04
      5.224000D+02          -4.636000D-03
      1.473000D+02          -1.872400D-02
      4.755000D+01          -5.846300D-02
      1.676000D+01          -1.364630D-01
      6.207000D+00          -1.757400D-01
      1.752000D+00           1.609340D-01
      6.882000D-01           6.034180D-01
      2.384000D-01           3.787650D-01
s   1   1.00
      1.752000D+00           1.000000D+00
s   1   1.00
      2.384000D-01           1.000000D+00
p   5   1.00
      3.446000D+01           1.592800D-02
      7.749000D+00           9.974000D-02
      2.280000D+00           3.104920D-01
      7.156000D-01           4.910260D-01
      2.140000D-01           3.363370D-01
p   1   1.00
      7.156000D-01           1.000000D+00
p   1   1.00
      2.140000D-01           1.000000D+00
d   1   1.00
      2.314000D+00           1.000000D+00
d   1   1.00
      6.450000D-01           1.000000D+00
f   1   1.00
      1.428000D+00           1.0000000
****
$end


$ecp
y     0
y-ecp     4     28
g potential
  1
2      1.0000000              0.0000000
s-g potential
  2
2      7.85827500           135.13497400
2      3.38212800            15.41163200
p-g potential
  4
2      6.84979100            29.25143700
2      6.71009200            58.50836300
2      3.04215900             3.78024300
2      2.93733000             7.67654700
d-g potential
  4
2      5.41631500            11.84991100
2      5.33341600            17.77810300
2      1.97621200             2.06238300
2      1.96111100             3.07565000
f-g potential
  2
2      5.02859000            -6.92807800
2      5.00558200            -9.15509900
****
$end

Output:

                  Welcome to Q-Chem
     A Quantum Leap Into The Future Of Chemistry


 Q-Chem 5.3, Q-Chem, Inc., Pleasanton, CA (2020)

 License issued to: SRG Nick Hutzler, California Institute of Technology (demo)

 Yihan Shao,  Zhengting Gan,  E. Epifanovsky,  A. T. B. Gilbert,  M. Wormit,  
 J. Kussmann,  A. W. Lange,  A. Behn,  Jia Deng,  Xintian Feng,  D. Ghosh,  
 M. Goldey,  P. R. Horn,  L. D. Jacobson,  I. Kaliman,  T. Kus,  A. Landau,  
 Jie Liu,  E. I. Proynov,  R. M. Richard,  R. P. Steele,  E. J. Sundstrom,  
 H. L. Woodcock III,  P. M. Zimmerman,  D. Zuev,  B. Alam,  B. Albrecht,  
 A. Aldossary,  E. Alguire,  S. A. Baeppler,  D. Barton,  Z. Benda,  
 Y. A. Bernard,  E. J. Berquist,  K. B. Bravaya,  H. Burton,  K. Carter-Fenk,  
 D. Casanova,  Chun-Min Chang,  Yunqing Chen,  A. Chien,  K. D. Closser,  
 M. P. Coons,  S. Coriani,  S. Dasgupta,  A. L. Dempwolff,  M. Diedenhofen,  
 Hainam Do,  R. G. Edgar,  Po-Tung Fang,  S. Faraji,  S. Fatehi,  
 Qingguo Feng,  J. Fosso-Tande,  J. Gayvert,  Qinghui Ge,  A. Ghysels,  
 G. Gidofalvi,  J. Gomes,  J. Gonthier,  S. Gulania,  A. Gunina,  D. Hait,  
 M. W. D. Hanson-Heine,  S. Hammes-Schiffer,  P. H. P. Harbach,  
 A. W. Hauser,  M. F. Herbst,  J. E. Herr,  E. G. Hohenstein,  Z. C. Holden,  
 S. Houck,  Kerwin Hui,  B. C. Huynh,  M. Ivanov,  T.-C. Jagau,  Hyunjun Ji,  
 B. Kaduk,  K. Khistyaev,  Jaehoon Kim,  P. Klunzinger,  K. Koh,  
 D. Kosenkov,  L. Koulias,  T. Kowalczyk,  C. M. Krauter,  A. Kunitsa,  
 Ka Un Lao,  A. Laurent,  K. V. Lawler,  Joonho Lee,  D. Lefrancois,  
 S. Lehtola,  D. S. Levine,  Yi-Pei Li,  You-Sheng Lin,  Fenglai Liu,  
 Kuan-Yu Liu,  E. Livshits,  M. Loipersberger,  A. Luenser,  A. Manjanath,  
 P. Manohar,  E. Mansoor,  S. F. Manzer,  Shan-Ping Mao,  Yuezhi Mao,  
 N. Mardirossian,  A. V. Marenich,  T. Markovich,  L. A. Martinez-Martinez,  
 S. A. Maurer,  N. J. Mayhall,  S. C. McKenzie,  J.-M. Mewes,  P. Morgante,  
 A. F. Morrison,  J. W. Mullinax,  K. Nanda,  T. S. Nguyen-Beck,  
 R. Olivares-Amaya,  K. J. Oosterbaan,  J. A. Parkhill,  S. K. Paul,  
 F. Pavosevic,  Zheng Pei,  T. M. Perrine,  F. Plasser,  P. Pokhilko,  
 S. Prager,  A. Prociuk,  E. Ramos,  B. Rana,  D. R. Rehn,  F. Rob,  
 E. Rossomme,  M. Scheurer,  M. Schneider,  N. Sergueev,  S. M. Sharada,  
 S. Sharma,  W. Skomorowski,  D. W. Small,  T. Stauch,  C. J. Stein,  
 T. Stein,  Yu-Chuan Su,  S. P. Veccham,  Zhen Tao,  A. J. W. Thom,  
 A. Tkatchenko,  T. Tsuchimochi,  N. M. Tubman,  L. Vogt,  M. L. Vidal,  
 O. Vydrov,  M. A. Watson,  J. Wenzel,  M. de Wergifosse,  T. A. Wesolowski,  
 A. White,  J. Witte,  A. Yamada,  Jun Yang,  K. Yao,  S. Yeganeh,  
 S. R. Yost,  Zhi-Qiang You,  A. Zech,  Igor Ying Zhang,  Xing Zhang,  
 Yan Zhao,  Ying Zhu,  B. R. Brooks,  G. K. L. Chan,  C. J. Cramer,  
 M. S. Gordon,  W. J. Hehre,  A. Klamt,  M. W. Schmidt,  C. D. Sherrill,  
 D. G. Truhlar,  A. Aspuru-Guzik,  R. Baer,  A. T. Bell,  N. A. Besley,  
 Jeng-Da Chai,  A. E. DePrince, III,  R. A. DiStasio Jr.,  A. Dreuw,  
 B. D. Dunietz,  T. R. Furlani,  Chao-Ping Hsu,  Yousung Jung,  Jing Kong,  
 D. S. Lambrecht,  WanZhen Liang,  C. Ochsenfeld,  V. A. Rassolov,  
 L. V. Slipchenko,  J. E. Subotnik,  T. Van Voorhis,  J. M. Herbert,  
 A. I. Krylov,  P. M. W. Gill,  M. Head-Gordon

 Contributors to earlier versions of Q-Chem not listed above: 
 R. D. Adamson,  B. Austin,  J. Baker,  G. J. O. Beran,  K. Brandhorst,  
 S. T. Brown,  E. F. C. Byrd,  A. K. Chakraborty,  C.-L. Cheng,  
 Siu Hung Chien,  D. M. Chipman,  D. L. Crittenden,  H. Dachsel,  
 R. J. Doerksen,  A. D. Dutoi,  L. Fusti-Molnar,  W. A. Goddard III,  
 A. Golubeva-Zadorozhnaya,  S. R. Gwaltney,  G. Hawkins,  A. Heyden,  
 S. Hirata,  G. Kedziora,  F. J. Keil,  C. Kelley,  Jihan Kim,  R. A. King,  
 R. Z. Khaliullin,  P. P. Korambath,  W. Kurlancheek,  A. M. Lee,  M. S. Lee,  
 S. V. Levchenko,  Ching Yeh Lin,  D. Liotard,  R. C. Lochan,  I. Lotan,  
 P. E. Maslen,  N. Nair,  D. P. O'Neill,  D. Neuhauser,  E. Neuscamman,  
 C. M. Oana,  R. Olson,  B. Peters,  R. Peverati,  P. A. Pieniazek,  
 Y. M. Rhee,  J. Ritchie,  M. A. Rohrdanz,  E. Rosta,  N. J. Russ,  
 H. F. Schaefer III,  N. E. Schultz,  N. Shenvi,  A. C. Simmonett,  A. Sodt,  
 D. Stuck,  K. S. Thanthiriwatte,  V. Vanovschi,  Tao Wang,  A. Warshel,  
 C. F. Williams,  Q. Wu,  X. Xu,  W. Zhang

 Please cite Q-Chem as follows:
 Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
 DOI: 10.1080/00268976.2014.952696

 Q-Chem 5.3.2 for Intel X86 EM64T Linux

 Parts of Q-Chem use Armadillo 9.800.1 (Horizon Scraper).
 http://arma.sourceforge.net/

 Q-Chem begins on Fri Apr 30 22:44:41 2021  

Host: 
0

     Scratch files written to /central/scratch/aalopez/qchem193341//
 Dec820 |scratch|qcdevops|jenkins|workspace|build_RNUM 7577   
Processing $rem in /central/groups/hutzlerlab/software/qchem/config/preferences:
Processing $rem in /home/aalopez/.qchemrc:
Requested ECP is GEN
Core orbitals will be frozen


!!********************************************.
!!******************Warning*******************.
!!Desired Analytical derivatives not available.
!!Finite difference job might take a long time.
!!********************************************.
!!********************************************.


 1-order derivative to be evaluated numerically with energy values

Checking the input file for inconsistencies... 	...done.

--------------------------------------------------------------
User input:
--------------------------------------------------------------
$molecule
1 1
Y         0.0000000000    0.0000000000    0.0000000000
O         0.0000000000    0.0000000000    1.8000000000
$end

$rem
BASIS GEN
ECP GEN
PURECART 111
METHOD EOM-CCSD
EOM_CORR SD(FT)
USE_LIBPT TRUE
JOBTYPE OPT
EA_STATES [1,0,0,0]
CC_STATE_TO_OPT [1,1]
MAX_SCF_CYCLES 250
MEM_TOTAL 7000
CC_BACKEND XM
$end

$comment
Y: cc-pVTZ-PP
O: cc-pVTZ
$end

$basis
y     0
s   9   1.00
121.5550000              0.0003990
13.3508000             -0.0373740
8.3430400              0.2104080
5.2126200             -0.1742590
2.8482200             -0.4490590
0.7360920              0.7515460
0.3395250              0.5039130
0.0850000              0.0381900
0.0457190             -0.0168190
s   9   1.00
121.5550000             -0.0001380
13.3508000              0.0126550
8.3430400             -0.0725770
5.2126200              0.0689460
2.8482200              0.1410760
0.7360920             -0.3097690
0.3395250             -0.3640910
0.0850000              0.3089760
0.0457190              0.6183900
s   9   1.00
121.5550000             -0.0000250
13.3508000              0.0025120
8.3430400             -0.0493070
5.2126200             -0.0036710
2.8482200              0.3721140
0.7360920             -1.0040470
0.3395250             -0.0462620
0.0850000              2.7996160
0.0457190             -1.8967450
s   9   1.00
121.5550000              0.0003360
13.3508000             -0.0302260
8.3430400              0.0575900
5.2126200             -0.2202050
2.8482200              0.8124860
0.7360920             -2.9159010
0.3395250              2.9601310
0.0850000              0.3098150
0.0457190             -3.0151070
s   1   1.00
0.0217750              1.0000000
p   8   1.00
15.7057000             -0.0010080
9.8143400              0.0184510
3.9515200             -0.1533130
1.0287300              0.3882870
0.5203410              0.4715490
0.2628060              0.2442250
0.1191270              0.0374550
0.0532630              0.0009170
p   8   1.00
15.7057000             -0.0001460
9.8143400             -0.0045380
3.9515200              0.0466130
1.0287300             -0.1376680
0.5203410             -0.1888270
0.2628060             -0.1161280
0.1191270              0.3231850
0.0532630              0.6065240
p   8   1.00
15.7057000             -0.0006490
9.8143400              0.0126010
3.9515200             -0.1098480
1.0287300              0.3192010
0.5203410              0.8044380
0.2628060             -0.8756500
0.1191270             -1.0192500
0.0532630              0.9413270
p   8   1.00
15.7057000              0.0008090
9.8143400             -0.0150420
3.9515200              0.1388090
1.0287300             -0.6034190
0.5203410             -0.8228890
0.2628060              2.6576020
0.1191270             -1.8092190
0.0532630             -0.4174460
p   1   1.00
0.0233840              1.0000000
d   7   1.00
15.8535000              0.0009920
5.0818300             -0.0052340
1.4509500              0.0867890
0.6892770              0.2297090
0.3133420              0.3256070
0.1383830              0.3432860
0.0595550              0.2503880
d   7   1.00
15.8535000             -0.0010910
5.0818300              0.0056570
1.4509500             -0.1099010
0.6892770             -0.2902090
0.3133420             -0.3566240
0.1383830              0.0229490
0.0595550              0.5623060
d   7   1.00
15.8535000              0.0013370
5.0818300             -0.0069910
1.4509500              0.1521840
0.6892770              0.4617290
0.3133420              0.1555670
0.1383830             -0.9016730
0.0595550             -0.0617510
d   1   1.00
0.0245030              1.0000000
f   1   1.00
0.4893000              1.0000000
f   1   1.00
0.1248000              1.0000000
g   1   1.00
0.2769000              1.0000000
****
o     0
s   10   1.00
1.533000D+04           5.080000D-04
2.299000D+03           3.929000D-03
5.224000D+02           2.024300D-02
1.473000D+02           7.918100D-02
4.755000D+01           2.306870D-01
1.676000D+01           4.331180D-01
6.207000D+00           3.502600D-01
1.752000D+00           4.272800D-02
6.882000D-01          -8.154000D-03
2.384000D-01           2.381000D-03
s   10   1.00
1.533000D+04          -1.150000D-04
2.299000D+03          -8.950000D-04
5.224000D+02          -4.636000D-03
1.473000D+02          -1.872400D-02
4.755000D+01          -5.846300D-02
1.676000D+01          -1.364630D-01
6.207000D+00          -1.757400D-01
1.752000D+00           1.609340D-01
6.882000D-01           6.034180D-01
2.384000D-01           3.787650D-01
s   1   1.00
1.752000D+00           1.000000D+00
s   1   1.00
2.384000D-01           1.000000D+00
p   5   1.00
3.446000D+01           1.592800D-02
7.749000D+00           9.974000D-02
2.280000D+00           3.104920D-01
7.156000D-01           4.910260D-01
2.140000D-01           3.363370D-01
p   1   1.00
7.156000D-01           1.000000D+00
p   1   1.00
2.140000D-01           1.000000D+00
d   1   1.00
2.314000D+00           1.000000D+00
d   1   1.00
6.450000D-01           1.000000D+00
f   1   1.00
1.428000D+00           1.0000000
****
$end


$ecp
y     0
y-ecp     4     28
g potential
1
2      1.0000000              0.0000000
s-g potential
2
2      7.85827500           135.13497400
2      3.38212800            15.41163200
p-g potential
4
2      6.84979100            29.25143700
2      6.71009200            58.50836300
2      3.04215900             3.78024300
2      2.93733000             7.67654700
d-g potential
4
2      5.41631500            11.84991100
2      5.33341600            17.77810300
2      1.97621200             2.06238300
2      1.96111100             3.07565000
f-g potential
2
2      5.02859000            -6.92807800
2      5.00558200            -9.15509900
****
$end
--------------------------------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      Y       0.0000000000     0.0000000000    -0.3063829787
    2      O       0.0000000000     0.0000000000     1.4936170213
 ----------------------------------------------------------------
 Molecular Point Group                 C*v   NOp =***
 Largest Abelian Subgroup              C2v   NOp =  1
 Nuclear Repulsion Energy =          25.87088586 hartrees
 There are        9 alpha and        9 beta electrons
 Requested basis set is non-standard
 There are 27 shells and 93 basis functions
 Total memory of 7000 MB is distributed as follows: 
   MEM_STATIC is set to 192 MB
   QALLOC/CCMAN JOB total memory use is  6808 MB
 Warning: actual memory use might exceed 7000 MB

 Total QAlloc Memory Limit   7000 MB
 Mega-Array Size       188 MB
 MEM_STATIC part       192 MB
 A cutoff of  1.0D-14 yielded    378 shell pairs
 There are      4554 function pairs (      6909 Cartesian)
 Requested basis set is non-standard
 Compound shells will be simplified
 There are 27 shells and 93 basis functions
 A cutoff of  1.0D-14 yielded    378 shell pairs
 There are      4554 function pairs (      6909 Cartesian)
 Smallest overlap matrix eigenvalue = 2.31E-03

 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01

 Standard Electronic Orientation quadrupole field applied
 Nucleus-field energy     =    -0.0000000020 hartrees
 Finite diff step size:  1.88973e-03 a.u.
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      Y       0.0010000000     0.0000000000    -0.3063829787
    2      O       0.0000000000     0.0000000000     1.4936170213
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =          25.87088187 hartrees
 There are        9 alpha and        9 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-11
 Nucleus-field energy     =    -0.0000000020 hartrees
 Requested basis set is non-standard
 There are 27 shells and 93 basis functions
 A cutoff of  1.0D-14 yielded    378 shell pairs
 There are      4554 function pairs (      6909 Cartesian)
 Requested basis set is non-standard
 Compound shells will be simplified
 There are 27 shells and 93 basis functions
 A cutoff of  1.0D-14 yielded    378 shell pairs
 There are      4554 function pairs (      6909 Cartesian)
 Smallest overlap matrix eigenvalue = 2.31E-03
 Guess MOs from core Hamiltonian diagonalization

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
  Bang C. Huynh
 -----------------------------------------------------------------------
 Hartree-Fock
 using 6 threads for integral computing
 -------------------------------------------------------
 OpenMP Integral computing Module                
 Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh 
 -------------------------------------------------------
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1     -94.8399285012      1.73e-01  
    2     -93.7528028934      7.03e-02  
    3    -105.2174618596      9.78e-02  
    4    -109.1317440323      6.25e-02  
    5    -111.4867062599      2.98e-02  
    6    -112.4337902211      2.99e-03  
    7    -112.4506811276      1.55e-03  
    8    -112.4524841120      3.07e-04  
    9    -112.4525951408      1.42e-04  
   10    -112.4526133719      2.03e-05  
   11    -112.4526138442      3.42e-06  
   12    -112.4526138895      1.28e-06  
   13    -112.4526139017      6.00e-07  
   14    -112.4526139038      1.36e-07  
   15    -112.4526139039      3.45e-08  
   16    -112.4526139039      7.10e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 120.97s  wall 24.00s 
 SCF   energy in the final basis set =     -112.4526139039
 Total energy in the final basis set =     -112.4526139039
 Input parameters contain errors.

 - CC_STATE_TO_OPT: 
   An EOM model must be specified for the gradient calculation.

 - EA_STATES: 
   Inconsistent with the number of irreps in the molecule.


 Q-Chem fatal error occurred in module ccman/ccman_main.C, line 113:

 Incorrect job setup in ccman2.


 Please submit a crash report at q-chem.com/reporter 
 
 
remove work dirs /central/scratch/aalopez/qchem193341.0 -- /central/scratch/aalopez/qchem193341.-1
rm -rf /central/scratch/aalopez/qchem193341

Many thanks,
Adrian Lopez

#4

EOM-CCSD(dT) is only implemented for excitation energies, but not EA or IP. It appears that there is no corresponding validity check causing the calculations to proceed and error out.

The first error Inconsistent with the number of irreps in the molecule is caused by Q-Chem’s attempt to perform numerical differentiation (there are no analytic gradients for dT) and subsequent molecular symmetry breaking.

The second error Index does not correspond to a canonical block is caused by the attempt to evaluate (dT) for an unsupported EOM model.

I will submit issues to our internal tracker for better error messages.

#5

I see, thank you for the help. Do you know why I would get the error Index does not correspond to a canonical block when using (fT)? If I’m correct this is implemented for EOM-EA, yet I still see this error when using EOM-EA (please see below an example of this).

Input:

$molecule
1 1
 Y         0.0000000000    0.0000000000    0.0000000000
 O         0.0000000000    0.0000000000    1.8000000000
$end

$rem
    BASIS GEN
    ECP GEN
    PURECART 111
    METHOD EOM-CCSD(fT)
    USE_LIBPT TRUE
    CC_BACKEND XM
    JOBTYPE OPT
    EA_STATES [1]
    CC_STATE_TO_OPT [1,1]
    MAX_SCF_CYCLES 250
    MEM_TOTAL 7000
    SYM_IGNORE TRUE
$end

$comment
Y: cc-pVTZ-PP
O: cc-pVTZ
$end

(Basis omitted to save characters)

Output:

!!********************************************.
!!******************Warning*******************.
!!Desired Analytical derivatives not available.
!!Finite difference job might take a long time.
!!********************************************.
!!********************************************.


 1-order derivative to be evaluated numerically with energy values

Checking the input file for inconsistencies... 	...done.

--------------------------------------------------------------
User input:
--------------------------------------------------------------
$molecule
1 1
Y         0.0000000000    0.0000000000    0.0000000000
O         0.0000000000    0.0000000000    1.8000000000
$end

$rem
BASIS GEN
ECP GEN
PURECART 111
METHOD EOM-CCSD(fT)
USE_LIBPT TRUE
CC_BACKEND XM
JOBTYPE OPT
EA_STATES [1]
CC_STATE_TO_OPT [1,1]
MAX_SCF_CYCLES 250
MEM_TOTAL 7000
SYM_IGNORE TRUE
$end

$comment
Y: cc-pVTZ-PP
O: cc-pVTZ
$end

$basis
y     0
s   9   1.00
121.5550000              0.0003990
13.3508000             -0.0373740
8.3430400              0.2104080
5.2126200             -0.1742590
2.8482200             -0.4490590
0.7360920              0.7515460
0.3395250              0.5039130
0.0850000              0.0381900
0.0457190             -0.0168190
s   9   1.00
121.5550000             -0.0001380
13.3508000              0.0126550
8.3430400             -0.0725770
5.2126200              0.0689460
2.8482200              0.1410760
0.7360920             -0.3097690
0.3395250             -0.3640910
0.0850000              0.3089760
0.0457190              0.6183900
s   9   1.00
121.5550000             -0.0000250
13.3508000              0.0025120
8.3430400             -0.0493070
5.2126200             -0.0036710
2.8482200              0.3721140
0.7360920             -1.0040470
0.3395250             -0.0462620
0.0850000              2.7996160
0.0457190             -1.8967450
s   9   1.00
121.5550000              0.0003360
13.3508000             -0.0302260
8.3430400              0.0575900
5.2126200             -0.2202050
2.8482200              0.8124860
0.7360920             -2.9159010
0.3395250              2.9601310
0.0850000              0.3098150
0.0457190             -3.0151070
s   1   1.00
0.0217750              1.0000000
p   8   1.00
15.7057000             -0.0010080
9.8143400              0.0184510
3.9515200             -0.1533130
1.0287300              0.3882870
0.5203410              0.4715490
0.2628060              0.2442250
0.1191270              0.0374550
0.0532630              0.0009170
p   8   1.00
15.7057000             -0.0001460
9.8143400             -0.0045380
3.9515200              0.0466130
1.0287300             -0.1376680
0.5203410             -0.1888270
0.2628060             -0.1161280
0.1191270              0.3231850
0.0532630              0.6065240
p   8   1.00
15.7057000             -0.0006490
9.8143400              0.0126010
3.9515200             -0.1098480
1.0287300              0.3192010
0.5203410              0.8044380
0.2628060             -0.8756500
0.1191270             -1.0192500
0.0532630              0.9413270
p   8   1.00
15.7057000              0.0008090
9.8143400             -0.0150420
3.9515200              0.1388090
1.0287300             -0.6034190
0.5203410             -0.8228890
0.2628060              2.6576020
0.1191270             -1.8092190
0.0532630             -0.4174460
p   1   1.00
0.0233840              1.0000000
d   7   1.00
15.8535000              0.0009920
5.0818300             -0.0052340
1.4509500              0.0867890
0.6892770              0.2297090
0.3133420              0.3256070
0.1383830              0.3432860
0.0595550              0.2503880
d   7   1.00
15.8535000             -0.0010910
5.0818300              0.0056570
1.4509500             -0.1099010
0.6892770             -0.2902090
0.3133420             -0.3566240
0.1383830              0.0229490
0.0595550              0.5623060
d   7   1.00
15.8535000              0.0013370
5.0818300             -0.0069910
1.4509500              0.1521840
0.6892770              0.4617290
0.3133420              0.1555670
0.1383830             -0.9016730
0.0595550             -0.0617510
d   1   1.00
0.0245030              1.0000000
f   1   1.00
0.4893000              1.0000000
f   1   1.00
0.1248000              1.0000000
g   1   1.00
0.2769000              1.0000000
****
o     0
s   10   1.00
1.533000D+04           5.080000D-04
2.299000D+03           3.929000D-03
5.224000D+02           2.024300D-02
1.473000D+02           7.918100D-02
4.755000D+01           2.306870D-01
1.676000D+01           4.331180D-01
6.207000D+00           3.502600D-01
1.752000D+00           4.272800D-02
6.882000D-01          -8.154000D-03
2.384000D-01           2.381000D-03
s   10   1.00
1.533000D+04          -1.150000D-04
2.299000D+03          -8.950000D-04
5.224000D+02          -4.636000D-03
1.473000D+02          -1.872400D-02
4.755000D+01          -5.846300D-02
1.676000D+01          -1.364630D-01
6.207000D+00          -1.757400D-01
1.752000D+00           1.609340D-01
6.882000D-01           6.034180D-01
2.384000D-01           3.787650D-01
s   1   1.00
1.752000D+00           1.000000D+00
s   1   1.00
2.384000D-01           1.000000D+00
p   5   1.00
3.446000D+01           1.592800D-02
7.749000D+00           9.974000D-02
2.280000D+00           3.104920D-01
7.156000D-01           4.910260D-01
2.140000D-01           3.363370D-01
p   1   1.00
7.156000D-01           1.000000D+00
p   1   1.00
2.140000D-01           1.000000D+00
d   1   1.00
2.314000D+00           1.000000D+00
d   1   1.00
6.450000D-01           1.000000D+00
f   1   1.00
1.428000D+00           1.0000000
****
$end


$ecp
y     0
y-ecp     4     28
g potential
1
2      1.0000000              0.0000000
s-g potential
2
2      7.85827500           135.13497400
2      3.38212800            15.41163200
p-g potential
4
2      6.84979100            29.25143700
2      6.71009200            58.50836300
2      3.04215900             3.78024300
2      2.93733000             7.67654700
d-g potential
4
2      5.41631500            11.84991100
2      5.33341600            17.77810300
2      1.97621200             2.06238300
2      1.96111100             3.07565000
f-g potential
2
2      5.02859000            -6.92807800
2      5.00558200            -9.15509900
****
$end
--------------------------------------------------------------
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      Y       0.0000000000     0.0000000000     0.0000000000
    2      O       0.0000000000     0.0000000000     1.8000000000
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =          25.87088586 hartrees
 There are        9 alpha and        9 beta electrons
 Requested basis set is non-standard
 There are 27 shells and 93 basis functions
 Total memory of 7000 MB is distributed as follows: 
   MEM_STATIC is set to 192 MB
   QALLOC/CCMAN JOB total memory use is  6808 MB
 Warning: actual memory use might exceed 7000 MB

 Total QAlloc Memory Limit   7000 MB
 Mega-Array Size       188 MB
 MEM_STATIC part       192 MB
 A cutoff of  1.0D-14 yielded    378 shell pairs
 There are      4554 function pairs (      6909 Cartesian)
 Requested basis set is non-standard
 Compound shells will be simplified
 There are 27 shells and 93 basis functions
 A cutoff of  1.0D-14 yielded    378 shell pairs
 There are      4554 function pairs (      6909 Cartesian)
 Smallest overlap matrix eigenvalue = 2.31E-03

 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01

 Standard Electronic Orientation quadrupole field applied
 Nucleus-field energy     =    -0.0000000028 hartrees
 Finite diff step size:  1.88973e-03 a.u.
 ----------------------------------------------------------------
             Standard Nuclear Orientation (Angstroms)
    I     Atom           X                Y                Z
 ----------------------------------------------------------------
    1      Y       0.0010000000     0.0000000000     0.0000000000
    2      O       0.0000000000     0.0000000000     1.8000000000
 ----------------------------------------------------------------
 Nuclear Repulsion Energy =          25.87088187 hartrees
 There are        9 alpha and        9 beta electrons
 Applying Cartesian multipole field
    Component          Value
    ---------          -----
     (2,0,0)        1.00000E-11
     (0,2,0)        2.00000E-11
     (0,0,2)       -3.00000E-11
 Nucleus-field energy     =    -0.0000000028 hartrees
 Requested basis set is non-standard
 There are 27 shells and 93 basis functions
 A cutoff of  1.0D-14 yielded    378 shell pairs
 There are      4554 function pairs (      6909 Cartesian)
 Requested basis set is non-standard
 Compound shells will be simplified
 There are 27 shells and 93 basis functions
 A cutoff of  1.0D-14 yielded    378 shell pairs
 There are      4554 function pairs (      6909 Cartesian)
 Smallest overlap matrix eigenvalue = 2.31E-03
 Guess MOs from core Hamiltonian diagonalization

 -----------------------------------------------------------------------
  General SCF calculation program by
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
  Bang C. Huynh
 -----------------------------------------------------------------------
 Hartree-Fock
 using 6 threads for integral computing
 -------------------------------------------------------
 OpenMP Integral computing Module                
 Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh 
 -------------------------------------------------------
 A restricted SCF calculation will be
 performed using DIIS
 SCF converges when DIIS error is below 1.0e-08
 ---------------------------------------
  Cycle       Energy         DIIS error
 ---------------------------------------
    1     -94.8399285011      1.73e-01  
    2     -93.7528028942      7.03e-02  
    3    -105.2174618597      9.78e-02  
    4    -109.1317440322      6.25e-02  
    5    -111.4867062597      2.98e-02  
    6    -112.4337902210      2.99e-03  
    7    -112.4506811274      1.55e-03  
    8    -112.4524841119      3.07e-04  
    9    -112.4525951407      1.42e-04  
   10    -112.4526133718      2.03e-05  
   11    -112.4526138441      3.42e-06  
   12    -112.4526138894      1.28e-06  
   13    -112.4526139016      6.00e-07  
   14    -112.4526139037      1.36e-07  
   15    -112.4526139037      3.45e-08  
   16    -112.4526139037      7.10e-09  Convergence criterion met
 ---------------------------------------
 SCF time:   CPU 116.05s  wall 19.00s 
 SCF   energy in the final basis set =     -112.4526139037
 Total energy in the final basis set =     -112.4526139037


 ------------------------------------------------------------------------------

   CCMAN2: suite of methods based on coupled cluster
           and equation of motion theories.

   Components:
   * libvmm-1.3-trunk
     by Evgeny Epifanovsky, Ilya Kaliman.
   * libtensor-2.5-trunk
     by Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, 
        Ilya Kaliman.
   * libcc-2.5-trunk
     by Evgeny Epifanovsky, Arik Landau, Tomasz Kus, Kirill Khistyaev, 
        Dmitry Zuev, Prashant Manohar, Xintian Feng, Anna Krylov, 
        Matthew Goldey, Alec White, Thomas Jagau, Kaushik Nanda, 
        Anastasia Gunina, Alexander Kunitsa, Joonho Lee.

   CCMAN original authors:
   Anna I. Krylov, C. David Sherrill, Steven R. Gwaltney,
   Edward F. C. Byrd (2000)
   Sergey V. Levchenko, Lyudmila V. Slipchenko, Tao Wang,
   Ana-Maria C. Cristian (2003)
   Piotr A. Pieniazek, C. Melania Oana, Evgeny Epifanovsky (2007)
   Prashant Manohar (2009)

 ------------------------------------------------------------------------------


 Calculation will run on 6 cores using libxm for tensor contractions

 ------------------------------------------------------------------------------
Libxm Tensor Library
Copyright (c) 2014-2018 Ilya Kaliman
Reference: https://dx.doi.org/10.1002/jcc.24713
 ------------------------------------------------------------------------------

 
 Alpha MOs, Restricted
 -- Occupied --                  
-20.663  -2.458  -1.602  -1.534  -1.534  -1.249  -0.596  -0.594
  1 A     2 A     3 A     4 A     5 A     6 A     7 A     8 A                  
 -0.594
  9 A                                                                          
 -- Virtual --                   
 -0.209  -0.140  -0.140  -0.125  -0.125  -0.119  -0.047  -0.047
 10 A    11 A    12 A    13 A    14 A    15 A    16 A    17 A                  
 -0.034  -0.034  -0.033  -0.033  -0.032  -0.025   0.000   0.018
 18 A    19 A    20 A    21 A    22 A    23 A    24 A    25 A                  
  0.018   0.111   0.130   0.130   0.138   0.138   0.183   0.225
 26 A    27 A    28 A    29 A    30 A    31 A    32 A    33 A                  
  0.225   0.240   0.240   0.286   0.286   0.302   0.336   0.336
 34 A    35 A    36 A    37 A    38 A    39 A    40 A    41 A                  
  0.471   0.529   0.792   0.792   0.828   0.828   0.832   0.881
 42 A    43 A    44 A    45 A    46 A    47 A    48 A    49 A                  
  0.905   0.905   1.011   1.011   1.012   1.012   1.033   1.033
 50 A    51 A    52 A    53 A    54 A    55 A    56 A    57 A                  
  1.144   1.158   1.158   1.203   1.203   1.215   1.215   1.250
 58 A    59 A    60 A    61 A    62 A    63 A    64 A    65 A                  
  1.250   1.311   1.311   1.359   1.786   1.848   1.889   1.889
 66 A    67 A    68 A    69 A    70 A    71 A    72 A    73 A                  
  2.148   2.338   2.338   4.215   4.215   4.518   5.267   5.490
 74 A    75 A    76 A    77 A    78 A    79 A    80 A    81 A                  
  5.490   5.532   5.532   5.580   5.580   5.935   6.752   6.752
 82 A    83 A    84 A    85 A    86 A    87 A    88 A    89 A                  
  7.040   7.040   7.291  10.796
 90 A    91 A    92 A    93 A                                                  
 
 Beta MOs, Restricted
 -- Occupied --                  
-20.663  -2.458  -1.602  -1.534  -1.534  -1.249  -0.596  -0.594
  1 A     2 A     3 A     4 A     5 A     6 A     7 A     8 A                  
 -0.594
  9 A                                                                          
 -- Virtual --                   
 -0.209  -0.140  -0.140  -0.125  -0.125  -0.119  -0.047  -0.047
 10 A    11 A    12 A    13 A    14 A    15 A    16 A    17 A                  
 -0.034  -0.034  -0.033  -0.033  -0.032  -0.025   0.000   0.018
 18 A    19 A    20 A    21 A    22 A    23 A    24 A    25 A                  
  0.018   0.111   0.130   0.130   0.138   0.138   0.183   0.225
 26 A    27 A    28 A    29 A    30 A    31 A    32 A    33 A                  
  0.225   0.240   0.240   0.286   0.286   0.302   0.336   0.336
 34 A    35 A    36 A    37 A    38 A    39 A    40 A    41 A                  
  0.471   0.529   0.792   0.792   0.828   0.828   0.832   0.881
 42 A    43 A    44 A    45 A    46 A    47 A    48 A    49 A                  
  0.905   0.905   1.011   1.011   1.012   1.012   1.033   1.033
 50 A    51 A    52 A    53 A    54 A    55 A    56 A    57 A                  
  1.144   1.158   1.158   1.203   1.203   1.215   1.215   1.250
 58 A    59 A    60 A    61 A    62 A    63 A    64 A    65 A                  
  1.250   1.311   1.311   1.359   1.786   1.848   1.889   1.889
 66 A    67 A    68 A    69 A    70 A    71 A    72 A    73 A                  
  2.148   2.338   2.338   4.215   4.215   4.518   5.267   5.490
 74 A    75 A    76 A    77 A    78 A    79 A    80 A    81 A                  
  5.490   5.532   5.532   5.580   5.580   5.935   6.752   6.752
 82 A    83 A    84 A    85 A    86 A    87 A    88 A    89 A                  
  7.040   7.040   7.291  10.796
 90 A    91 A    92 A    93 A                                                  

 Occupation and symmetry of molecular orbitals

 Point group: C1 (1 irreducible representation).

                           A     All 
 -------------------------------------
 All molecular orbitals:
  - Alpha                  93    93  
  - Beta                   93    93  
 -------------------------------------
 Alpha orbitals:
  - Frozen occupied        5     5   
  - Active occupied        4     4   
  - Active virtual         84    84  
  - Frozen virtual         0     0   
 -------------------------------------
 Beta orbitals:
  - Frozen occupied        5     5   
  - Active occupied        4     4   
  - Active virtual         84    84  
  - Frozen virtual         0     0   
 -------------------------------------

 Import integrals:   CPU 0.00 s  wall 0.00 s

 Import integrals:   CPU 19.30 s  wall 4.33 s

 MP2 amplitudes:   CPU 0.50 s  wall 0.09 s

Running a double precision version
           CCSD T amplitudes will be solved using DIIS.

           Start     Size      MaxIter   EConv     TConv     
           3         7         100       1.00e-06  1.00e-04  
 ------------------------------------------------------------------------------
           Energy (a.u.)   Ediff      Tdiff       Comment
 ------------------------------------------------------------------------------
          -112.76463524                           
     1    -112.71497039   4.97e-02   4.26e-01     
     2    -112.74805751   3.31e-02   6.90e-02     
     3    -112.72868632   1.94e-02   3.96e-02     
     4    -112.73735879   8.67e-03   1.44e-01     Switched to DIIS steps.
     5    -112.73801246   6.54e-04   5.20e-03     
     6    -112.73815999   1.48e-04   5.18e-03     
     7    -112.73811829   4.17e-05   1.46e-03     
     8    -112.73808626   3.20e-05   6.08e-04     
     9    -112.73810282   1.66e-05   4.36e-04     
    10    -112.73810934   6.51e-06   2.18e-04     
    11    -112.73810853   8.06e-07   8.28e-05     
 ------------------------------------------------------------------------------
          -112.73810853                           CCSD T converged.

End of double precision
 SCF energy                 = -112.45261390
 MP2 energy                 = -112.76463524
 CCSD correlation energy    =   -0.28549463
 CCSD total energy          = -112.73810853

 CCSD  T1^2 = 0.0187  T2^2 = 0.0969  Leading amplitudes:

 Amplitude    Orbitals with energies
 -0.0411       7 (A) A                   -   15 (A) A                   
              -0.5961                         -0.1187                     
 -0.0411       7 (A) B                   -   15 (A) B                   
              -0.5961                         -0.1187                     
  0.0339       8 (A) A                   -   16 (A) A                   
              -0.5944                         -0.0466                     
  0.0339       8 (A) B                   -   16 (A) B                   
              -0.5944                         -0.0466                     
 -0.0339       9 (A) A                   -   17 (A) A                   
              -0.5944                         -0.0466                     
 -0.0339       9 (A) B                   -   17 (A) B                   
              -0.5944                         -0.0466                     

 Amplitude    Orbitals with energies
 -0.0276       8 (A) A       8 (A) B     -   16 (A) A      16 (A) B     
              -0.5944       -0.5944           -0.0466       -0.0466       
  0.0276       8 (A) A       8 (A) B     -   16 (A) B      16 (A) A     
              -0.5944       -0.5944           -0.0466       -0.0466       
  0.0276       8 (A) B       8 (A) A     -   16 (A) A      16 (A) B     
              -0.5944       -0.5944           -0.0466       -0.0466       
 -0.0276       8 (A) B       8 (A) A     -   16 (A) B      16 (A) A     
              -0.5944       -0.5944           -0.0466       -0.0466       
 -0.0276       9 (A) A       9 (A) B     -   17 (A) A      17 (A) B     
              -0.5944       -0.5944           -0.0466       -0.0466       
  0.0276       9 (A) A       9 (A) B     -   17 (A) B      17 (A) A     
              -0.5944       -0.5944           -0.0466       -0.0466       
  0.0276       9 (A) B       9 (A) A     -   17 (A) A      17 (A) B     
              -0.5944       -0.5944           -0.0466       -0.0466       
 -0.0276       9 (A) B       9 (A) A     -   17 (A) B      17 (A) A     
              -0.5944       -0.5944           -0.0466       -0.0466       

 Computing CCSD intermediates for later calculations in double precision
 Finished.

Running a double precision version
           CCSD Lambda amplitudes will be solved using DIIS.
           Start     Size      MaxIter   EConv     LConv     
           3         7         100       1.00e-06  1.00e-04  
 ------------------------------------------------------------------------------
            Enorm      Ldiff       Comment
 ------------------------------------------------------------------------------
     1     9.44e-02   1.80e-02     
     2     7.44e-02   3.91e-02     
     3     5.49e-02   2.26e-02     
     4     9.23e-03   1.43e-02     Switched to DIIS steps.
     5     4.28e-03   1.15e-03     
     6     1.35e-03   4.63e-04     
     7     8.57e-04   5.83e-05     
     8     3.55e-04   1.01e-04     
     9     2.29e-04   1.11e-05     
    10     1.13e-04   2.17e-06     
    11     3.75e-05   3.13e-06     
    12     2.05e-05   2.33e-06     
    13     7.62e-06   5.13e-07     
    14     3.88e-06   1.35e-06     
    15     1.80e-06   4.72e-07     
    16     8.02e-07   1.19e-07     
 ------------------------------------------------------------------------------
                                   CCSD Lambda converged.

 CCSD calculation:   CPU 179.64 s  wall 40.83 s

        Solving for EOMEA-CCSD/MP2 A transitions.

Running a double precision version
      EOMEA-CCSD/MP2 right amplitudes will be solved using Davidson.
        Amplitudes will be solved using standard  algorithm.
     Hard-coded thresholds: 
     LinDepThresh=1.00e-15  NormThresh=1.00e-06  ReorthogonThresh=1.00e-02

      Roots     MaxVec    MaxIter   Precond   Conv      Shift    
      1         120       60        1         1.00e-05  0.00e+00  
 ------------------------------------------------------------------------------
      Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
 ------------------------------------------------------------------------------
      0    0      1     2.12e-02   -5.4705   
      1    0      2     2.07e-02   -5.7637   
      2    0      3     6.26e-04   -5.9636   
      3    0      4     5.50e-05   -5.9707   
      4    1      5     4.50e-06   -5.9707*  

     Davidson procedure converged

 EOMEA transition 1/A
 Total energy = -112.95752808 a.u.  Excitation energy = -5.9707 eV.
 R1^2 = 0.9834  R2^2 = 0.0166  Res^2 = 4.50e-06
 Conv-d = yes

 Amplitude    Transitions between orbitals
  0.9902       infty       -   10 (A) B                   
  0.0407       infty       -   15 (A) B                   
  0.0257       infty       -   23 (A) B                   
 -0.0167       infty       -   27 (A) B                   

              Summary of significant orbitals:

               Number  Type             Irrep      Energy
               10      Vir  Beta       10 (A)     -0.2088
               15      Vir  Beta       15 (A)     -0.1187
               23      Vir  Beta       23 (A)     -0.0252
               27      Vir  Beta       27 (A)      0.1108


Running a double precision version
      EOMEA-CCSD/MP2 left amplitudes will be solved using Davidson.
        Amplitudes will be solved using MOM  algorithm.
     Hard-coded thresholds: 
     LinDepThresh=1.00e-15  NormThresh=1.00e-06  ReorthogonThresh=1.00e-02

      Roots     MaxVec    MaxIter   Precond   Conv      Shift    
      1         120       60        1         1.00e-05  0.00e+00  
 ------------------------------------------------------------------------------
      Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
 ------------------------------------------------------------------------------
      0    0      1     2.33e-03   -5.9707   
      1    0      2     2.23e-03   -5.9711   
      2    0      3     8.52e-05   -5.9710   
      3    0      4     1.53e-05   -5.9710   
      4    1      5     1.26e-06   -5.9709*  

     Davidson procedure converged

 EOMEA-CCSD/MP2 transition 1/A
EOM-EA-CCSD(fT) energy will be calculated without batching

 Q-Chem fatal error occurred in module /scratch/qcdevops/jenkins/workspace/build_qchem_linux_distrib/tags/qc5321/qchem/ccman2/qchem/ccman2_main.C, line 25:

 libtensor::gen_block_tensor<N, BtTraits>::get_block(const index<N>&, bool), /scratch/qcdevops/jenkins/workspace/build_qchem_linux_distrib/tags/qc5321/qchem/libtensor/libtensor/gen_block_tensor/impl/gen_b (189), symmetry_violation
Index does not correspond to a canonical block.


 Please submit a crash report at q-chem.com/reporter
Comparing EE and EA for EOM-XX-CCSD and open-shell doublets
#6

As it turns out other users reported a similar issue, and we are currently investigating. I will post here once we find out more.

1 Like
#7

Hello,

Just wondering if there has been any progress in resolving this issue. Thanks for the help!

Best regards,
Adrian Lopez

#8

Thanks for following up, and sorry for responding late. It looks like this problem has not yet been resolved as of Q-Chem 5.4.1.

#9

I also ran into this while using EOM-EA-CCSD(fT) on NO (looking at the first electronically excited state, a Rydberg 3s) and EOM-IP-CCSD(fT) on CN for testing purposes. In the case of NO, I can confirm (fT) does not have the same error for EOM-EE.