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

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Thread Title	Replies	Views	Last Action
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
Trajectory Conversion	0	1504	Aug 8th 6:23 am Saeed1
DFT Broken-symmetry for molecules with multiple unpaired electrons	4	3799	Jul 29th 1:29 pm Edoapra
Applicability to metal coordinated azole transition state energies	0	1408	Jul 26th 9:55 pm Dek
Rotation Entropy for non-Abelian point group sym and CC-methods.	5	2906	Jul 15th 9:28 pm Vladimir
Does the TCE officially support QCISD(T)?	5	3198	Jul 14th 12:16 pm Drhaney
How to obtain the gshift tensor	0	1559	Jul 10th 12:30 am Cjinf0614
NEB Using Internal Coordinates?	3	2781	Jul 7th 6:48 am Williamt
Time scaling of NWChem	0	1588	Jul 2nd 5:31 am Ph1130835
Bond Breaking in MD	0	2272	Jun 22nd 5:49 am Saeed1
User-defined External Potential	0	1374	Jun 22nd 12:29 am Bob79
Hamiltonian Matrix	0	1388	Jun 15th 5:11 am Ph1130835
Gaussian-N composite thermochemical methods	4	4280	May 31st 3:33 pm Mernst
Adding a charge to a DFT calculation	2	2481	May 7th 5:03 am Dot matrix madness

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