NWChem functionality

Announcement's	Replies	Views	Last Action
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

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

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