NWChem functionality


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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
0 9997 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 12336 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Feature request: improve MO output
1 1574 Oct 20th 7:30 am
Sean
MCSCF output
0 920 Oct 16th 7:35 am
Himadride
NMR calculation for solids(crystals)
0 1162 Oct 8th 8:30 pm
NWfmohri
Selected CI from a previous MCSCF computation
0 1068 Aug 23rd 7:35 am
Himadride
RI-MP2 gradients
1 1558 Jun 14th 10:27 am
Edoapra
CCSD gradients
7 1953 May 29th 2:35 pm
Mbanck
Post Hartree-Fock HOMO-LUMO gap
3 3815 Apr 23rd 8:41 am
Leena
Excited States energy
0 1133 Apr 19th 7:38 pm
Leena
Multiple charges question
0 961 Apr 19th 5:56 pm
Leena
Indirect Spin-Spin Coupling Tensors
0 1303 Mar 28th 4:43 pm
Huangj3
g-Shift Tensor (in ppm)
0 1346 Mar 28th 2:25 pm
Huangj3
Multipole derivatives in nwchem
0 1157 Mar 8th 10:51 am
Dnguyen
Conformational Searches
0 1096 Feb 27th 10:39 pm
Gayverjr
GCP - geometrical counterpoise correction
0 1603 Feb 10th 7:40 am
Contra
Feature request: write entropy to RTDB
1 1236 Feb 8th 10:25 am
Edoapra
COSMO_Intialize: goem_cart_get_failed.
2 1727 Dec 9th 8:21 pm
Edoapra
Cosmo Initialization
2 2965 Dec 3rd 3:20 pm
Tsenf
Initial velocities in QMD
1 1283 Nov 30th 10:20 am
Sean
Restarting CCSDT?
2 1267 Nov 28th 11:29 pm
Jhammond
tddft with background point charges
3 1380 Nov 24th 11:24 pm
Zzdbl520
NWchem print hessian during qmd
1 1413 Nov 16th 9:38 am
Sean
Relativistic NMR calculations
0 1562 Nov 12th 2:43 pm
FPerras
providing MO vec guesses
1 1852 Nov 9th 5:12 am
Yoge
Freezing Core orbitals in DFT calculation?
6 4334 Nov 5th 5:06 pm
Edoapra
undocumented: DFT virtual spectrum vspec
3 2504 Oct 25th 11:58 am
Mlundie

Forum >> NWChem's corner >> NWChem functionality
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