| Thread Title |
Replies |
Views |
Last Action |
Periodic boundary condition
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0 |
1106 |
Jan 13th 7:56 pm
Toshiharu Higuchi |
External electric field in RT-TDDFT
|
4 |
1158 |
Jan 13th 6:43 pm
Toshiharu Higuchi |
cgmin and occup
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0 |
1117 |
Dec 16th 9:04 pm
Adu Zob |
cpsi_data_alloc: out of heap memory 0
|
1 |
1635 |
Nov 23rd 11:35 am
Alankar86 |
Feature request: improve MO output
|
1 |
1687 |
Oct 20th 7:30 am
Sean |
MCSCF output
|
0 |
986 |
Oct 16th 7:35 am
Himadride |
NMR calculation for solids(crystals)
|
0 |
1241 |
Oct 8th 8:30 pm
NWfmohri |
Selected CI from a previous MCSCF computation
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0 |
1123 |
Aug 23rd 7:35 am
Himadride |
RI-MP2 gradients
|
1 |
1633 |
Jun 14th 10:27 am
Edoapra |
CCSD gradients
|
7 |
2047 |
May 29th 2:35 pm
Mbanck |
Post Hartree-Fock HOMO-LUMO gap
|
3 |
3940 |
Apr 23rd 8:41 am
Leena |
Excited States energy
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0 |
1196 |
Apr 19th 7:38 pm
Leena |
Multiple charges question
|
0 |
1043 |
Apr 19th 5:56 pm
Leena |
Indirect Spin-Spin Coupling Tensors
|
0 |
1388 |
Mar 28th 4:43 pm
Huangj3 |
g-Shift Tensor (in ppm)
|
0 |
1423 |
Mar 28th 2:25 pm
Huangj3 |
Multipole derivatives in nwchem
|
0 |
1226 |
Mar 8th 10:51 am
Dnguyen |
Conformational Searches
|
0 |
1155 |
Feb 27th 10:39 pm
Gayverjr |
GCP - geometrical counterpoise correction
|
0 |
1702 |
Feb 10th 7:40 am
Contra |
Feature request: write entropy to RTDB
|
1 |
1301 |
Feb 8th 10:25 am
Edoapra |
COSMO_Intialize: goem_cart_get_failed.
|
2 |
1782 |
Dec 9th 8:21 pm
Edoapra |
Cosmo Initialization
|
2 |
3112 |
Dec 3rd 3:20 pm
Tsenf |
Initial velocities in QMD
|
1 |
1355 |
Nov 30th 10:20 am
Sean |
Restarting CCSDT?
|
2 |
1333 |
Nov 28th 11:29 pm
Jhammond |
tddft with background point charges
|
3 |
1451 |
Nov 24th 11:24 pm
Zzdbl520 |
NWchem print hessian during qmd
|
1 |
1479 |
Nov 16th 9:38 am
Sean |