NWChem functionality
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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
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Jun 7th 4:53 pm
Edoapra
Locked Sticky:
NWChem 7.0.0 available for dowload
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Dec 14th 2:51 pm
Edoapra
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MCSCF output
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920
Oct 16th 7:35 am
Himadride
NMR calculation for solids(crystals)
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1162
Oct 8th 8:30 pm
NWfmohri
Selected CI from a previous MCSCF computation
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1068
Aug 23rd 7:35 am
Himadride
RI-MP2 gradients
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1556
Jun 14th 10:27 am
Edoapra
CCSD gradients
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1951
May 29th 2:35 pm
Mbanck
Post Hartree-Fock HOMO-LUMO gap
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Apr 23rd 8:41 am
Leena
Excited States energy
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1133
Apr 19th 7:38 pm
Leena
Multiple charges question
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961
Apr 19th 5:56 pm
Leena
Indirect Spin-Spin Coupling Tensors
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1303
Mar 28th 4:43 pm
Huangj3
g-Shift Tensor (in ppm)
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1346
Mar 28th 2:25 pm
Huangj3
Multipole derivatives in nwchem
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1157
Mar 8th 10:51 am
Dnguyen
Conformational Searches
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1096
Feb 27th 10:39 pm
Gayverjr
GCP - geometrical counterpoise correction
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1603
Feb 10th 7:40 am
Contra
Feature request: write entropy to RTDB
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1236
Feb 8th 10:25 am
Edoapra
COSMO_Intialize: goem_cart_get_failed.
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1727
Dec 9th 8:21 pm
Edoapra
Cosmo Initialization
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2963
Dec 3rd 3:20 pm
Tsenf
Initial velocities in QMD
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1283
Nov 30th 10:20 am
Sean
Restarting CCSDT?
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1267
Nov 28th 11:29 pm
Jhammond
tddft with background point charges
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1380
Nov 24th 11:24 pm
Zzdbl520
NWchem print hessian during qmd
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1413
Nov 16th 9:38 am
Sean
Relativistic NMR calculations
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1562
Nov 12th 2:43 pm
FPerras
providing MO vec guesses
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1852
Nov 9th 5:12 am
Yoge
Freezing Core orbitals in DFT calculation?
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4334
Nov 5th 5:06 pm
Edoapra
undocumented: DFT virtual spectrum vspec
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2504
Oct 25th 11:58 am
Mlundie
TD-DFT - units of transition moment
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1151
Oct 24th 1:37 am
Mlundie
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