Thread Title |
Replies |
Views |
Last Action |
Post Hartree-Fock HOMO-LUMO gap
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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
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0 |
1043 |
Apr 19th 5:56 pm Leena |
Indirect Spin-Spin Coupling Tensors
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0 |
1388 |
Mar 28th 4:43 pm Huangj3 |
g-Shift Tensor (in ppm)
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0 |
1423 |
Mar 28th 2:25 pm Huangj3 |
Multipole derivatives in nwchem
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0 |
1226 |
Mar 8th 10:51 am Dnguyen |
Conformational Searches
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0 |
1155 |
Feb 27th 10:39 pm Gayverjr |
GCP - geometrical counterpoise correction
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0 |
1702 |
Feb 10th 7:40 am Contra |
Feature request: write entropy to RTDB
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1 |
1301 |
Feb 8th 10:25 am Edoapra |
COSMO_Intialize: goem_cart_get_failed.
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2 |
1782 |
Dec 9th 8:21 pm Edoapra |
Cosmo Initialization
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2 |
3112 |
Dec 3rd 3:20 pm Tsenf |
Initial velocities in QMD
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1 |
1355 |
Nov 30th 10:20 am Sean |
Restarting CCSDT?
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2 |
1333 |
Nov 28th 11:29 pm Jhammond |
tddft with background point charges
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3 |
1451 |
Nov 24th 11:24 pm Zzdbl520 |
NWchem print hessian during qmd
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1 |
1479 |
Nov 16th 9:38 am Sean |
Relativistic NMR calculations
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0 |
1625 |
Nov 12th 2:43 pm FPerras |
providing MO vec guesses
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1 |
1922 |
Nov 9th 5:12 am Yoge |
Freezing Core orbitals in DFT calculation?
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6 |
4448 |
Nov 5th 5:06 pm Edoapra |
undocumented: DFT virtual spectrum vspec
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3 |
2606 |
Oct 25th 11:58 am Mlundie |
TD-DFT - units of transition moment
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0 |
1222 |
Oct 24th 1:37 am Mlundie |
Charged interstitial atom
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6 |
2319 |
Sep 16th 12:51 am AlexanderLV |
Is GIAO implemented in optical rotation with any gauge representation?
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1 |
1232 |
Sep 10th 5:21 pm Niri |
nwmolden.F
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2 |
2089 |
Sep 8th 3:17 pm Jhammond |
Trajectory Conversion
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0 |
1504 |
Aug 8th 6:23 am Saeed1 |
DFT Broken-symmetry for molecules with multiple unpaired electrons
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4 |
3799 |
Jul 29th 1:29 pm Edoapra |
Applicability to metal coordinated azole transition state energies
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0 |
1408 |
Jul 26th 9:55 pm Dek |