Hello,
I am running frequency analysis jobs on the molecule YCC using EOM-CC with triple-zeta basis sets. I have experienced multiple (though not all) of these jobs stalling after completing one single-point calculation when I use EOM-EA. The job does not end nor throw any errors but simple does not continue. I have not experienced this issue when I use EOM-IP to do the same analysis. Does anyone have any insight into what’s going on? Thanks in advance for the support!
EOM-CC frequencies are not computed analytically and will go through the numerical finite difference procedure that evaluates the frequencies using a series of force jobs. Can you provide more details about where precisely it stops and whether it completes at least one force calculation? Will a standalone JOBTYPE=FORCE or JOBTYPE=OPT complete or also stop in the middle? Posting your input and output will help further diagnose the problem.
Sure, the jobs stop immediately after calculating energies and do not complete any gradient calculations. I have not tried a standalone JOBTYPE=FORCE, but a JOBTYPE=OPT will complete without problems. Below I’ve pasted my input and output for a job where I try to compute the frequencies of a low-lying excited state of YCC (the 1st B1 state). Thank you very much for your help in diagnosing this!
INPUT
$molecule
1 1
Y
C 1 2.216990
C 2 1.280216 1 73.218162
$end
$rem
BASIS GEN
ECP GEN
PURECART 111
METHOD EOM-CCSD
JOBTYPE FREQ
EA_STATES [3]
MAX_SCF_CYCLES 250
MEM_TOTAL 7000
SYM_IGNORE TRUE
$end
$comment
Y: aug-cc-pVTZ-PP
C: aug-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
S 1 1.00
0.0104000 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
P 1 1.00
0.0103000 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
D 1 1.00
0.0101000 1.0000000
F 1 1.00
0.4893000 1.0000000
F 1 1.00
0.1248000 1.0000000
F 1 1.00
0.0353000 1.0000000
G 1 1.00
0.2769000 1.0000000
G 1 1.00
0.0764000 1.0000000
****
C 0
S 10 1.00
8.236000D+03 5.310000D-04
1.235000D+03 4.108000D-03
2.808000D+02 2.108700D-02
7.927000D+01 8.185300D-02
2.559000D+01 2.348170D-01
8.997000D+00 4.344010D-01
3.319000D+00 3.461290D-01
9.059000D-01 3.937800D-02
3.643000D-01 -8.983000D-03
1.285000D-01 2.385000D-03
S 10 1.00
8.236000D+03 -1.130000D-04
1.235000D+03 -8.780000D-04
2.808000D+02 -4.540000D-03
7.927000D+01 -1.813300D-02
2.559000D+01 -5.576000D-02
8.997000D+00 -1.268950D-01
3.319000D+00 -1.703520D-01
9.059000D-01 1.403820D-01
3.643000D-01 5.986840D-01
1.285000D-01 3.953890D-01
S 1 1.00
9.059000D-01 1.000000D+00
S 1 1.00
1.285000D-01 1.000000D+00
S 1 1.00
0.0440200 1.0000000
P 5 1.00
1.871000D+01 1.403100D-02
4.133000D+00 8.686600D-02
1.200000D+00 2.902160D-01
3.827000D-01 5.010080D-01
1.209000D-01 3.434060D-01
P 1 1.00
3.827000D-01 1.000000D+00
P 1 1.00
1.209000D-01 1.000000D+00
P 1 1.00
0.0356900 1.0000000
D 1 1.00
1.097000D+00 1.000000D+00
D 1 1.00
3.180000D-01 1.000000D+00
D 1 1.00
0.1000000 1.0000000
F 1 1.00
7.610000D-01 1.0000000
F 1 1.00
0.2680000 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
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 Y 0.0000000000 0.0000000000 0.0000000000
2 C 0.0000000000 0.0000000000 2.2169900000
3 C 1.2256929687 0.0000000000 1.8473553788
----------------------------------------------------------------
Nuclear Repulsion Energy = 46.38790745 hartrees
There are 11 alpha and 11 beta electrons
Requested basis set is non-standard
There are 50 shells and 180 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
Distance Matrix (Angstroms)
Y ( 1) C ( 2)
C ( 2) 2.216990
C ( 3) 2.216990 1.280216
A cutoff of 1.0D-14 yielded 1275 shell pairs
There are 16661 function pairs ( 25932 Cartesian)
Requested basis set is non-standard
Compound shells will be simplified
There are 50 shells and 180 basis functions
A cutoff of 1.0D-14 yielded 1275 shell pairs
There are 16661 function pairs ( 25932 Cartesian)
Smallest overlap matrix eigenvalue = 4.03E-05
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 128 threads for integral computing
-------------------------------------------------------
OpenMP Integral computing Module
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
-------------------------------------------------------
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-08
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -97.5641242480 3.33e-02
2 -93.4770083827 1.77e-02
3 -96.9773593042 2.34e-02
4 -111.6144368763 8.71e-03
5 -112.6356768980 4.54e-03
6 -113.1528031745 9.39e-04
7 -113.1714055216 2.11e-04
8 -113.1728220234 1.10e-04
9 -113.1730888523 1.65e-05
10 -113.1731094351 6.64e-06
11 -113.1731142877 2.48e-06
12 -113.1731150771 8.06e-07
13 -113.1731151437 2.68e-07
14 -113.1731151556 1.04e-07
15 -113.1731151567 3.49e-08
16 -113.1731151568 1.19e-08
17 -113.1731151569 6.86e-09 Convergence criterion met
---------------------------------------
SCF time: CPU 2053.77s wall 80.00s
<S^2> = 0.000000000
SCF energy in the final basis set = -113.1731151569
Total energy in the final basis set = -113.1731151569
------------------------------------------------------------------------------
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)
------------------------------------------------------------------------------
Allocating and initializing 6808MB of RAM...
Calculation will run on 128 cores.
Alpha MOs, Unrestricted
-- Occupied --
-11.377 -11.375 -2.519 -1.596 -1.590 -1.588 -1.141 -0.675
1 A 2 A 3 A 4 A 5 A 6 A 7 A 8 A
-0.576 -0.541 -0.518
9 A 10 A 11 A
-- Virtual --
-0.218 -0.165 -0.163 -0.157 -0.154 -0.144 -0.098 -0.083
12 A 13 A 14 A 15 A 16 A 17 A 18 A 19 A
-0.081 -0.062 -0.056 -0.056 -0.053 -0.053 -0.047 -0.043
20 A 21 A 22 A 23 A 24 A 25 A 26 A 27 A
-0.036 -0.015 -0.014 -0.014 -0.013 -0.013 -0.011 0.002
28 A 29 A 30 A 31 A 32 A 33 A 34 A 35 A
0.006 0.006 0.009 0.009 0.021 0.024 0.026 0.038
36 A 37 A 38 A 39 A 40 A 41 A 42 A 43 A
0.041 0.052 0.062 0.069 0.069 0.091 0.096 0.105
44 A 45 A 46 A 47 A 48 A 49 A 50 A 51 A
0.130 0.143 0.144 0.146 0.151 0.164 0.166 0.200
52 A 53 A 54 A 55 A 56 A 57 A 58 A 59 A
0.207 0.213 0.214 0.214 0.216 0.223 0.225 0.226
60 A 61 A 62 A 63 A 64 A 65 A 66 A 67 A
0.230 0.252 0.260 0.270 0.273 0.311 0.330 0.333
68 A 69 A 70 A 71 A 72 A 73 A 74 A 75 A
0.355 0.357 0.367 0.368 0.383 0.384 0.399 0.414
76 A 77 A 78 A 79 A 80 A 81 A 82 A 83 A
0.434 0.478 0.488 0.490 0.517 0.531 0.642 0.665
84 A 85 A 86 A 87 A 88 A 89 A 90 A 91 A
0.673 0.709 0.716 0.765 0.776 0.787 0.818 0.819
92 A 93 A 94 A 95 A 96 A 97 A 98 A 99 A
0.828 0.920 0.935 0.981 0.981 1.001 1.001 1.020
100 A 101 A 102 A 103 A 104 A 105 A 106 A 107 A
1.041 1.066 1.067 1.109 1.133 1.155 1.155 1.158
108 A 109 A 110 A 111 A 112 A 113 A 114 A 115 A
1.188 1.191 1.191 1.213 1.223 1.278 1.285 1.292
116 A 117 A 118 A 119 A 120 A 121 A 122 A 123 A
1.309 1.317 1.327 1.334 1.380 1.419 1.428 1.440
124 A 125 A 126 A 127 A 128 A 129 A 130 A 131 A
1.486 1.516 1.534 1.538 1.566 1.588 1.679 1.690
132 A 133 A 134 A 135 A 136 A 137 A 138 A 139 A
1.710 1.719 1.777 1.814 1.934 1.994 2.142 2.417
140 A 141 A 142 A 143 A 144 A 145 A 146 A 147 A
2.467 2.872 3.076 3.078 3.134 3.154 3.169 3.233
148 A 149 A 150 A 151 A 152 A 153 A 154 A 155 A
3.272 3.278 3.342 3.452 3.570 3.584 3.593 3.641
156 A 157 A 158 A 159 A 160 A 161 A 162 A 163 A
3.644 3.665 3.669 3.725 3.748 3.886 3.961 3.998
164 A 165 A 166 A 167 A 168 A 169 A 170 A 171 A
4.054 4.102 4.819 4.854 4.867 4.980 8.712 15.373
172 A 173 A 174 A 175 A 176 A 177 A 178 A 179 A
25.517
180 A
Beta MOs, Unrestricted
-- Occupied --
-11.377 -11.375 -2.519 -1.596 -1.590 -1.588 -1.141 -0.675
1 A 2 A 3 A 4 A 5 A 6 A 7 A 8 A
-0.576 -0.541 -0.518
9 A 10 A 11 A
-- Virtual --
-0.218 -0.165 -0.163 -0.157 -0.154 -0.144 -0.098 -0.083
12 A 13 A 14 A 15 A 16 A 17 A 18 A 19 A
-0.081 -0.062 -0.056 -0.056 -0.053 -0.053 -0.047 -0.043
20 A 21 A 22 A 23 A 24 A 25 A 26 A 27 A
-0.036 -0.015 -0.014 -0.014 -0.013 -0.013 -0.011 0.002
28 A 29 A 30 A 31 A 32 A 33 A 34 A 35 A
0.006 0.006 0.009 0.009 0.021 0.024 0.026 0.038
36 A 37 A 38 A 39 A 40 A 41 A 42 A 43 A
0.041 0.052 0.062 0.069 0.069 0.091 0.096 0.105
44 A 45 A 46 A 47 A 48 A 49 A 50 A 51 A
0.130 0.143 0.144 0.146 0.151 0.164 0.166 0.200
52 A 53 A 54 A 55 A 56 A 57 A 58 A 59 A
0.207 0.213 0.214 0.214 0.216 0.223 0.225 0.226
60 A 61 A 62 A 63 A 64 A 65 A 66 A 67 A
0.230 0.252 0.260 0.270 0.273 0.311 0.330 0.333
68 A 69 A 70 A 71 A 72 A 73 A 74 A 75 A
0.355 0.357 0.367 0.368 0.383 0.384 0.399 0.414
76 A 77 A 78 A 79 A 80 A 81 A 82 A 83 A
0.434 0.478 0.488 0.490 0.517 0.531 0.642 0.665
84 A 85 A 86 A 87 A 88 A 89 A 90 A 91 A
0.673 0.709 0.716 0.765 0.776 0.787 0.818 0.819
92 A 93 A 94 A 95 A 96 A 97 A 98 A 99 A
0.828 0.920 0.935 0.981 0.981 1.001 1.001 1.020
100 A 101 A 102 A 103 A 104 A 105 A 106 A 107 A
1.041 1.066 1.067 1.109 1.133 1.155 1.155 1.158
108 A 109 A 110 A 111 A 112 A 113 A 114 A 115 A
1.188 1.191 1.191 1.213 1.223 1.278 1.285 1.292
116 A 117 A 118 A 119 A 120 A 121 A 122 A 123 A
1.309 1.317 1.327 1.334 1.380 1.419 1.428 1.440
124 A 125 A 126 A 127 A 128 A 129 A 130 A 131 A
1.486 1.516 1.534 1.538 1.566 1.588 1.679 1.690
132 A 133 A 134 A 135 A 136 A 137 A 138 A 139 A
1.710 1.719 1.777 1.814 1.934 1.994 2.142 2.417
140 A 141 A 142 A 143 A 144 A 145 A 146 A 147 A
2.467 2.872 3.076 3.078 3.134 3.154 3.169 3.233
148 A 149 A 150 A 151 A 152 A 153 A 154 A 155 A
3.272 3.278 3.342 3.452 3.570 3.584 3.593 3.641
156 A 157 A 158 A 159 A 160 A 161 A 162 A 163 A
3.644 3.665 3.669 3.725 3.748 3.886 3.961 3.998
164 A 165 A 166 A 167 A 168 A 169 A 170 A 171 A
4.054 4.102 4.819 4.854 4.867 4.980 8.712 15.373
172 A 173 A 174 A 175 A 176 A 177 A 178 A 179 A
25.517
180 A
Occupation and symmetry of molecular orbitals
Point group: C1 (1 irreducible representation).
A All
-------------------------------------
All molecular orbitals:
- Alpha 180 180
- Beta 180 180
-------------------------------------
Alpha orbitals:
- Frozen occupied 6 6
- Active occupied 5 5
- Active virtual 169 169
- Frozen virtual 0 0
-------------------------------------
Beta orbitals:
- Frozen occupied 6 6
- Active occupied 5 5
- Active virtual 169 169
- Frozen virtual 0 0
-------------------------------------
Import integrals: CPU 0.00 s wall 0.00 s
Import integrals: CPU 5470.38 s wall 624.40 s
MP2 amplitudes: CPU 2.01 s wall 1.54 s
Running a double precision version
CCSD T amplitudes will be solved using DIIS.
Start Size MaxIter EConv TConv
3 7 100 1.00e-07 1.00e-05
------------------------------------------------------------------------------
Energy (a.u.) Ediff Tdiff Comment
------------------------------------------------------------------------------
-113.51930433
1 -113.49499041 2.43e-02 6.14e-01 Step took 19.34.
2 -113.51566446 2.07e-02 9.06e-02
3 -113.51069493 4.97e-03 4.42e-02
4 -113.51365604 2.96e-03 5.20e-02 Switched to DIIS steps.
5 -113.51495522 1.30e-03 1.25e-02
6 -113.51534270 3.87e-04 7.79e-03
7 -113.51543775 9.50e-05 3.57e-03
8 -113.51547800 4.03e-05 1.64e-03
9 -113.51551110 3.31e-05 8.36e-04
10 -113.51550651 4.59e-06 3.14e-04
11 -113.51550659 8.08e-08 1.52e-04
12 -113.51550783 1.23e-06 8.63e-05
13 -113.51550505 2.77e-06 5.35e-05
14 -113.51550593 8.82e-07 2.22e-05
15 -113.51550562 3.13e-07 1.34e-05
16 -113.51550574 1.21e-07 6.59e-06
17 -113.51550564 1.07e-07 3.84e-06
18 -113.51550551 1.24e-07 1.99e-06
19 -113.51550546 4.97e-08 1.39e-06
------------------------------------------------------------------------------
-113.51550546 CCSD T converged.
End of double precision
SCF energy = -113.17311516
MP2 energy = -113.51930433
CCSD correlation energy = -0.34239031
CCSD total energy = -113.51550546
CCSD T1^2 = 0.0336 T2^2 = 0.1774 Leading amplitudes:
Amplitude Orbitals with energies
-0.0715 11 (A) A -> 12 (A) A
-0.5176 -0.2176
-0.0715 11 (A) B -> 12 (A) B
-0.5176 -0.2176
0.0567 11 (A) A -> 17 (A) A
-0.5176 -0.1442
0.0567 11 (A) B -> 17 (A) B
-0.5176 -0.1442
Amplitude Orbitals with energies
-0.0452 11 (A) A 11 (A) B -> 18 (A) A 18 (A) B
-0.5176 -0.5176 -0.0982 -0.0982
0.0452 11 (A) A 11 (A) B -> 18 (A) B 18 (A) A
-0.5176 -0.5176 -0.0982 -0.0982
0.0452 11 (A) B 11 (A) A -> 18 (A) A 18 (A) B
-0.5176 -0.5176 -0.0982 -0.0982
-0.0452 11 (A) B 11 (A) A -> 18 (A) B 18 (A) A
-0.5176 -0.5176 -0.0982 -0.0982
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-07 1.00e-05
------------------------------------------------------------------------------
Enorm Ldiff Comment
------------------------------------------------------------------------------
1 7.82e-02 4.90e-02
2 3.63e-02 1.05e-02
3 2.13e-02 5.02e-04
4 8.28e-03 3.96e-03 Switched to DIIS steps.
5 3.57e-03 2.03e-03
6 1.98e-03 1.11e-03
7 1.08e-03 7.37e-04
8 4.51e-04 3.76e-04
9 2.08e-04 1.36e-04
10 1.11e-04 4.19e-05
11 5.62e-05 9.84e-06
12 2.58e-05 3.15e-06
13 1.56e-05 8.42e-08
14 9.16e-06 1.24e-06
15 4.56e-06 4.23e-07
16 2.61e-06 5.04e-07
17 1.34e-06 1.60e-07
18 8.39e-07 1.52e-07
19 4.78e-07 1.20e-07
20 2.40e-07 1.13e-07
21 1.33e-07 4.78e-08
22 7.91e-08 3.12e-08
------------------------------------------------------------------------------
CCSD Lambda converged.
Computing density matrices in double precision...
Orbital response amplitudes will be solved using DIIS.
Start Size MaxIter EConv LConv
3 7 100 1.00e-06 1.00e-06
------------------------------------------------------------------------------
Enorm Ldiff Comment
------------------------------------------------------------------------------
1 1.65e-01 7.64e-02
2 2.39e-01 8.64e-03
3 4.01e-01 1.67e-01
4 1.04e-02 2.41e-01 Switched to DIIS steps.
5 2.27e-03 1.85e-03
6 7.45e-04 1.75e-04
7 1.56e-04 1.36e-04
8 5.27e-05 1.82e-05
9 1.42e-05 1.23e-05
10 3.46e-06 4.89e-06
11 1.43e-06 4.92e-07
12 1.39e-07 4.93e-07
------------------------------------------------------------------------------
Orbital response converged.
Computing density matrices... Done.
CCSD calculation: CPU 95496.56 s wall 85484.46 s
EOMEE-CCSD calculation: CPU 13.64 s wall 173.83 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
3 120 60 1 1.00e-06 0.00e+00
------------------------------------------------------------------------------
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
------------------------------------------------------------------------------
0 0 3 3.08e-02 -5.6142 -4.2125 -4.1824
1 0 6 2.47e-02 -5.9494 -4.6426 -4.5866
2 0 9 1.22e-03 -6.2806 -5.0615 -4.9078
3 0 12 1.88e-04 -6.3097 -5.1160 -4.9391
4 0 15 6.40e-05 -6.3119 -5.1247 -4.9413
5 0 18 1.01e-05 -6.3121 -5.1275 -4.9416
6 2 21 1.54e-06 -6.3127* -5.1283 -4.9418*
7 3 22 5.03e-07 -6.3127* -5.1282* -4.9418*
Davidson procedure converged
EOMEA transition 1/A
Total energy = -113.74749375 a.u. Excitation energy = -6.3127 eV.
R1^2 = 0.9727 R2^2 = 0.0273 Res^2 = 8.88e-07
Conv-d = yes
Amplitude Transitions between orbitals
-0.9815 infty -> 12 (A) B
-0.0857 infty -> 16 (A) B
0.0261 infty -> 20 (A) B
-0.0188 infty -> 32 (A) B
Summary of significant orbitals:
Number Type Irrep Energy
12 Vir Beta 12 (A) -0.2176
16 Vir Beta 16 (A) -0.1543
20 Vir Beta 20 (A) -0.0807
32 Vir Beta 32 (A) -0.0131
EOMEA transition 2/A
Total energy = -113.70396432 a.u. Excitation energy = -5.1282 eV.
R1^2 = 0.9572 R2^2 = 0.0428 Res^2 = 3.65e-07
Conv-d = yes
Amplitude Transitions between orbitals
0.9591 infty -> 13 (A) B
-0.1853 infty -> 18 (A) B
-0.0280 infty -> 30 (A) B
0.0262 infty -> 26 (A) B
Summary of significant orbitals:
Number Type Irrep Energy
13 Vir Beta 13 (A) -0.1646
18 Vir Beta 18 (A) -0.0982
26 Vir Beta 26 (A) -0.0474
30 Vir Beta 30 (A) -0.0143
EOMEA transition 3/A
Total energy = -113.69711209 a.u. Excitation energy = -4.9418 eV.
R1^2 = 0.9671 R2^2 = 0.0329 Res^2 = 2.57e-07
Conv-d = yes
Amplitude Transitions between orbitals
0.9746 infty -> 14 (A) B
-0.1200 infty -> 19 (A) B
0.0352 infty -> 27 (A) B
-0.0308 infty -> 31 (A) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Vir Beta 14 (A) -0.1627
19 Vir Beta 19 (A) -0.0828
27 Vir Beta 27 (A) -0.0431
31 Vir Beta 31 (A) -0.0138
EOMEA-CCSD calculation: CPU 22944.46 s wall 26856.18 s
What kind of hardware is this? 128 cores and only 7GB memory looks strange, not necessarily optimal for coupled-cluster calculations. For example, the EOMEA-CCSD timing for my run looks like this (70x faster!):
EOMEA-CCSD calculation: CPU 1983.63 s wall 370.69 s
Running this job on a workstation leads to expected results for me: the calculation proceeds to doing finite difference steps without getting stuck.
Your output terminates right at the point where the calculation goes into computing derivative integrals for the gradient, which require a bit of additional memory. If 7GB is total memory on this system, try using CC_BACKEND=XM and perhaps even reduce to MEM_TOTAL=4000.
Interesting! I’m running this on Caltech’s HPC. I tried what you suggested (CC_BACKEND=XM and MEM_TOTAL=4000) using only 16 cores, and the job is now no longer stalling, as well as running much quicker:
EOMEA-CCSD calculation: CPU 186.28 s wall 46.75 s
Thank you very much for your help in diagnosing this. I will now be able to complete these excited-state frequency runs, and in much less time than before.