I tried to do a single H2O molecule calculation at RIMP2/aug-cc-pV5Z level, and with external background point charges.
Below are my input and the corresponding error message. When I use aug-cc-pVQZ basis set (provided in external basis set format), the calculation terminates normally with external charges. However, the same setup fails when switching to aug-cc-pV5Z.
Does anyone know what might be causing this problem, or if there are specific considerations when using aug-cc-pV5Z with external point charges?
Thanks in advance.
Input and error message:
$molecule
0 1
O -1.5993985807 -3.1633090386 -2.3714226713
H -2.1897310342 -3.0308319562 -1.5961618474
H -1.6119979636 -2.3086961098 -2.8485563880
$end
$rem
SYM_IGNORE true
METHOD RIMP2
BASIS GEN
AUX_BASIS GEN
THRESH 14
SCF_CONVERGENCE 8
$end
$basis
H 0
S 1 1.00
1.283000D+00 1.000000D+00
S 1 1.00
4.655000D-01 1.000000D+00
S 8 1.00
4.020000D+02 2.790000D-04
6.024000D+01 2.165000D-03
1.373000D+01 1.120100D-02
3.905000D+00 4.487800D-02
1.283000D+00 1.422990D-01
4.655000D-01 3.309790D-01
1.811000D-01 4.362690D-01
7.279000D-02 1.764400D-01
S 1 1.00
1.811000D-01 1.000000D+00
S 1 1.00
7.279000D-02 1.000000D+00
S 1 1.00
0.0207000 1.0000000
P 1 1.00
4.516000D+00 1.000000D+00
P 1 1.00
1.712000D+00 1.000000D+00
P 1 1.00
6.490000D-01 1.000000D+00
P 1 1.00
2.460000D-01 1.000000D+00
P 1 1.00
0.0744000 1.0000000
D 1 1.00
2.950000D+00 1.000000D+00
D 1 1.00
1.206000D+00 1.000000D+00
D 1 1.00
4.930000D-01 1.000000D+00
D 1 1.00
0.1560000 1.0000000
F 1 1.00
2.506000D+00 1.000000D+00
F 1 1.00
8.750000D-01 1.000000D+00
F 1 1.00
0.2740000 1.0000000
G 1 1.00
2.358000D+00 1.0000000
G 1 1.00
0.5430000 1.0000000
****
O 0
S 14 1.00
1.642000D+05 2.600000D-05
2.459000D+04 2.050000D-04
5.592000D+03 1.076000D-03
1.582000D+03 4.522000D-03
5.161000D+02 1.610800D-02
1.872000D+02 4.908500D-02
7.393000D+01 1.248570D-01
3.122000D+01 2.516860D-01
1.381000D+01 3.624200D-01
6.256000D+00 2.790510D-01
2.776000D+00 6.355200D-02
1.138000D+00 1.063000D-03
4.600000D-01 1.144000D-03
1.829000D-01 -4.000000D-05
S 1 1.00
2.776000D+00 1.000000D+00
S 1 1.00
1.138000D+00 1.000000D+00
S 14 1.00
1.642000D+05 -6.000000D-06
2.459000D+04 -4.600000D-05
5.592000D+03 -2.440000D-04
1.582000D+03 -1.031000D-03
5.161000D+02 -3.688000D-03
1.872000D+02 -1.151400D-02
7.393000D+01 -3.043500D-02
3.122000D+01 -6.814700D-02
1.381000D+01 -1.203680D-01
6.256000D+00 -1.482600D-01
2.776000D+00 9.905000D-03
1.138000D+00 3.842860D-01
4.600000D-01 5.368050D-01
1.829000D-01 2.026870D-01
S 1 1.00
4.600000D-01 1.000000D+00
S 1 1.00
1.829000D-01 1.000000D+00
S 1 1.00
0.0655000 1.0000000
P 1 1.00
2.094000D+00 1.000000D+00
P 1 1.00
8.471000D-01 1.000000D+00
P 8 1.00
1.955000D+02 9.180000D-04
4.616000D+01 7.388000D-03
1.458000D+01 3.495800D-02
5.296000D+00 1.154310D-01
2.094000D+00 2.568030D-01
8.471000D-01 3.739380D-01
3.368000D-01 3.434470D-01
1.285000D-01 1.297060D-01
P 1 1.00
3.368000D-01 1.000000D+00
P 1 1.00
1.285000D-01 1.000000D+00
P 1 1.00
0.0446000 1.0000000
D 1 1.00
5.879000D+00 1.000000D+00
D 1 1.00
2.307000D+00 1.000000D+00
D 1 1.00
9.050000D-01 1.000000D+00
D 1 1.00
3.550000D-01 1.000000D+00
D 1 1.00
0.1310000 1.0000000
F 1 1.00
4.016000D+00 1.000000D+00
F 1 1.00
1.554000D+00 1.000000D+00
F 1 1.00
6.010000D-01 1.000000D+00
F 1 1.00
0.2370000 1.0000000
G 1 1.00
3.350000D+00 1.000000D+00
G 1 1.00
1.189000D+00 1.000000D+00
G 1 1.00
0.5170000 1.0000000
H 1 1.00
2.319000D+00 1.0000000
H 1 1.00
1.0240000 1.0000000
****
$end
$aux_basis
H 0
S 1 1.00
23.3215 1.0000000
S 1 1.00
4.92297 1.0000000
S 1 1.00
1.7751 1.0000000
S 1 1.00
0.994218 1.0000000
S 1 1.00
0.506054 1.0000000
S 1 1.00
0.236911 1.0000000
S 1 1.00
0.110911 1.0000000
P 1 1.00
5.97458 1.0000000
P 1 1.00
2.05217 1.0000000
P 1 1.00
1.24866 1.0000000
P 1 1.00
0.805545 1.0000000
P 1 1.00
0.347892 1.0000000
P 1 1.00
0.196067 1.0000000
D 1 1.00
3.85816 1.0000000
D 1 1.00
1.71063 1.0000000
D 1 1.00
0.979237 1.0000000
D 1 1.00
0.625366 1.0000000
D 1 1.00
0.233601 1.0000000
F 1 1.00
3.10151 1.0000000
F 1 1.00
1.19811 1.0000000
F 1 1.00
0.572873 1.0000000
F 1 1.00
0.236155 1.0000000
G 1 1.00
2.9878 1.0000000
G 1 1.00
1.23192 1.0000000
G 1 1.00
0.79632 1.0000000
H 1 1.00
3.24739 1.0000000
H 1 1.00
1.03498 1.0000000
****
O 0
S 1 1.00
488.561 1.0000000
S 1 1.00
105.279 1.0000000
S 1 1.00
28.7082 1.0000000
S 1 1.00
14.8255 1.0000000
S 1 1.00
5.83154 1.0000000
S 1 1.00
3.59537 1.0000000
S 1 1.00
1.94003 1.0000000
S 1 1.00
1.05859 1.0000000
S 1 1.00
0.474911 1.0000000
S 1 1.00
0.251005 1.0000000
S 1 1.00
0.0966305 1.0000000
P 1 1.00
94.2566 1.0000000
P 1 1.00
25.4651 1.0000000
P 1 1.00
11.0493 1.0000000
P 1 1.00
4.70876 1.0000000
P 1 1.00
2.75688 1.0000000
P 1 1.00
1.27428 1.0000000
P 1 1.00
0.696641 1.0000000
P 1 1.00
0.416519 1.0000000
P 1 1.00
0.169976 1.0000000
D 1 1.00
21.9882 1.0000000
D 1 1.00
7.27442 1.0000000
D 1 1.00
4.51878 1.0000000
D 1 1.00
2.71941 1.0000000
D 1 1.00
1.44213 1.0000000
D 1 1.00
0.719024 1.0000000
D 1 1.00
0.303063 1.0000000
D 1 1.00
0.140000 1.0000000
F 1 1.00
14.0987 1.0000000
F 1 1.00
6.44291 1.0000000
F 1 1.00
3.72104 1.0000000
F 1 1.00
2.09374 1.0000000
F 1 1.00
1.18531 1.0000000
F 1 1.00
0.621013 1.0000000
F 1 1.00
0.238692 1.0000000
G 1 1.00
7.01407 1.0000000
G 1 1.00
3.88314 1.0000000
G 1 1.00
2.03825 1.0000000
G 1 1.00
1.00781 1.0000000
G 1 1.00
0.410343 1.0000000
H 1 1.00
5.42755 1.0000000
H 1 1.00
3.22312 1.0000000
H 1 1.00
1.72401 1.0000000
H 1 1.00
0.790781 1.0000000
I 1 1.00
3.26123 1.0000000
I 1 1.00
1.382920 1.0000000
****
$end
$external_charges
4.2843534683 1.8052342452 1.4760163905 -0.834000000000
3.3438844170 2.0549247450 1.6179568868 0.417000000000
4.4304137566 1.9606272222 0.5197480401 0.417000000000
4.6580247943 -0.7602539140 1.6579443671 -0.834000000000
5.3609368244 -0.9175093105 2.3015843545 0.417000000000
4.4906322525 0.2375279861 1.6607144435 0.417000000000
2.1857500710 -1.8551174390 1.3488139880 -0.834000000000
2.2436931654 -1.8444965950 0.3584228837 0.417000000000
3.0867169855 -1.6066901649 1.6536935633 0.417000000000
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 O -1.5993985807 -3.1633090386 -2.3714226713
2 H -2.1897310342 -3.0308319562 -1.5961618474
3 H -1.6119979636 -2.3086961098 -2.8485563880
----------------------------------------------------------------
Nuclear Repulsion Energy = 8.96961019 hartrees
There are 5 alpha and 5 beta electrons
Requested basis set is non-standard
There are 67 shells and 287 basis functions
Total QAlloc Memory Limit 8000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
O ( 1) H ( 2)
H ( 2) 0.983398
H ( 3) 0.978866 1.556839
Requested basis set is non-standard
There are 100 shells and 496 basis functions
A cutoff of 1.0D-14 yielded 2278 shell pairs
There are 42078 function pairs ( 78876 Cartesian)
Smallest overlap matrix eigenvalue = 1.51E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000018 hartrees
Adding external point charges to one-electron Hamiltonian
Nucleus-charge energy = -0.0286243405 hartrees
Charge-charge energy = -0.9756055260 hartrees
================ Generating on-the-fly SAD Guess ================
Attempting to make child job directory: /jobfs/168187044.gadi-pbs/qchem90281//Frg1/
Attempting to make child job directory: /jobfs/168187044.gadi-pbs/qchem90281//Frg2/
Creating input file /jobfs/168187044.gadi-pbs/qchem90281/Frg1.input
using default PutDataFrgm: nothing
calling putenv with: QCSCRATCH=/jobfs/168187044.gadi-pbs/qchem90281/
Spawning Job For Fragment 0
Done Job For Fragment 0
calling putenv with: QCSCRATCH=/jobfs/168187044.gadi-pbs
calling putenv with: QCTHREADS=8
Creating input file /jobfs/168187044.gadi-pbs/qchem90281/Frg2.input
using default PutDataFrgm: nothing
calling putenv with: QCSCRATCH=/jobfs/168187044.gadi-pbs/qchem90281/
Spawning Job For Fragment 1
Set SCF_PRINT_FRGM to TRUE to get details
Warning: SCF calculation for fragment 2 didn't converge
calling putenv with: QCSCRATCH=/jobfs/168187044.gadi-pbs
calling putenv with: QCTHREADS=8
Time spent on running child jobs: CPU 1.82 s wall 1.92 s
Terminating AUTOSAD; using CORE guess instead
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
gen_scfman_exception: hamiltonian: no capability for term external_charges:fock<D,D>
Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 244:
Error in gen_scfman
Please submit a crash report at q-chem.com/reporter