| Thread Title |
Replies |
Views |
Last Action |
MCSCF output
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0 |
922 |
Oct 16th 7:35 am
Himadride |
NMR calculation for solids(crystals)
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0 |
1164 |
Oct 8th 8:30 pm
NWfmohri |
Selected CI from a previous MCSCF computation
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0 |
1070 |
Aug 23rd 7:35 am
Himadride |
RI-MP2 gradients
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1 |
1560 |
Jun 14th 10:27 am
Edoapra |
CCSD gradients
|
7 |
1955 |
May 29th 2:35 pm
Mbanck |
Post Hartree-Fock HOMO-LUMO gap
|
3 |
3817 |
Apr 23rd 8:41 am
Leena |
Excited States energy
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0 |
1135 |
Apr 19th 7:38 pm
Leena |
Multiple charges question
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0 |
963 |
Apr 19th 5:56 pm
Leena |
Indirect Spin-Spin Coupling Tensors
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0 |
1304 |
Mar 28th 4:43 pm
Huangj3 |
g-Shift Tensor (in ppm)
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0 |
1347 |
Mar 28th 2:25 pm
Huangj3 |
Multipole derivatives in nwchem
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0 |
1159 |
Mar 8th 10:51 am
Dnguyen |
Conformational Searches
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0 |
1098 |
Feb 27th 10:39 pm
Gayverjr |
GCP - geometrical counterpoise correction
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0 |
1605 |
Feb 10th 7:40 am
Contra |
Feature request: write entropy to RTDB
|
1 |
1237 |
Feb 8th 10:25 am
Edoapra |
COSMO_Intialize: goem_cart_get_failed.
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2 |
1729 |
Dec 9th 8:21 pm
Edoapra |
Cosmo Initialization
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2 |
2967 |
Dec 3rd 3:20 pm
Tsenf |
Initial velocities in QMD
|
1 |
1285 |
Nov 30th 10:20 am
Sean |
Restarting CCSDT?
|
2 |
1269 |
Nov 28th 11:29 pm
Jhammond |
tddft with background point charges
|
3 |
1382 |
Nov 24th 11:24 pm
Zzdbl520 |
NWchem print hessian during qmd
|
1 |
1415 |
Nov 16th 9:38 am
Sean |
Relativistic NMR calculations
|
0 |
1564 |
Nov 12th 2:43 pm
FPerras |
providing MO vec guesses
|
1 |
1854 |
Nov 9th 5:12 am
Yoge |
Freezing Core orbitals in DFT calculation?
|
6 |
4336 |
Nov 5th 5:06 pm
Edoapra |
undocumented: DFT virtual spectrum vspec
|
3 |
2506 |
Oct 25th 11:58 am
Mlundie |
TD-DFT - units of transition moment
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0 |
1153 |
Oct 24th 1:37 am
Mlundie |