NWChem functionality

Announcement's	Replies	Views	Last Action
Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups	0	1715	Jun 18th 5:01 pm Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload	0	13620	Dec 14th 2:51 pm Edoapra

Thread Title	Replies	Views	Last Action
RI-MP2 gradients	1	1633	Jun 14th 10:27 am Edoapra
CCSD gradients	7	2047	May 29th 2:35 pm Mbanck
Post Hartree-Fock HOMO-LUMO gap	3	3940	Apr 23rd 8:41 am Leena
Excited States energy	0	1196	Apr 19th 7:38 pm Leena
Multiple charges question	0	1043	Apr 19th 5:56 pm Leena
Indirect Spin-Spin Coupling Tensors	0	1388	Mar 28th 4:43 pm Huangj3
g-Shift Tensor (in ppm)	0	1423	Mar 28th 2:25 pm Huangj3
Multipole derivatives in nwchem	0	1226	Mar 8th 10:51 am Dnguyen
Conformational Searches	0	1155	Feb 27th 10:39 pm Gayverjr
GCP - geometrical counterpoise correction	0	1702	Feb 10th 7:40 am Contra
Feature request: write entropy to RTDB	1	1301	Feb 8th 10:25 am Edoapra
COSMO_Intialize: goem_cart_get_failed.	2	1782	Dec 9th 8:21 pm Edoapra
Cosmo Initialization	2	3112	Dec 3rd 3:20 pm Tsenf
Initial velocities in QMD	1	1355	Nov 30th 10:20 am Sean
Restarting CCSDT?	2	1333	Nov 28th 11:29 pm Jhammond
tddft with background point charges	3	1451	Nov 24th 11:24 pm Zzdbl520
NWchem print hessian during qmd	1	1479	Nov 16th 9:38 am Sean
Relativistic NMR calculations	0	1625	Nov 12th 2:43 pm FPerras
providing MO vec guesses	1	1922	Nov 9th 5:12 am Yoge
Freezing Core orbitals in DFT calculation?	6	4448	Nov 5th 5:06 pm Edoapra
undocumented: DFT virtual spectrum vspec	3	2606	Oct 25th 11:58 am Mlundie
TD-DFT - units of transition moment	0	1222	Oct 24th 1:37 am Mlundie
Charged interstitial atom	6	2319	Sep 16th 12:51 am AlexanderLV
Is GIAO implemented in optical rotation with any gauge representation?	1	1232	Sep 10th 5:21 pm Niri
nwmolden.F	2	2089	Sep 8th 3:17 pm Jhammond

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