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
COSMO surface and volume	0	2663	Apr 4th 5:31 am EugeneP
extract localized orbitals	5	3358	Mar 21st 12:54 am Boulange
DNTMC	2	2126	Mar 8th 10:47 am Mef362
DFT-D in nwchem	3	2442	Mar 6th 6:52 am Strutynski.karol
Bulk modulus.	2	2236	Feb 1st 8:18 am Davis68
ZORA/SOC/Spin_Orbit PSP?	0	2382	Jan 31st 1:56 pm Davis68
Contribution of one atom in specific MO	10	3420	Jan 19th 6:52 pm Afonari
Local Density of States in k-space?	0	2045	Jan 10th 4:07 am Pecsabi
Plotting orbitals	5	6961	Dec 5th 11:14 am Bert
Wilson-Amos-Handy method for calculation of NMR shifts	14	4352	Nov 26th 8:48 pm Ohlincha
NWChem vs Gaussian energies	4	6161	Nov 21st 12:18 am Clef
Band structure zero energy.	0	2098	Nov 12th 1:41 pm Davis68
set orbital occupation number	1	2194	Oct 30th 2:49 pm Bert
spin-orbital potential	1	2345	Oct 29th 10:44 am Bert
Potential energy distribution (PED)	1	4172	Oct 26th 4:59 pm Bert
Hrp versus Vrp in NWChem	1	2465	Oct 26th 4:42 pm Bert
disp vdw 3 with BP86	3	4793	Oct 26th 4:37 pm Bert
Thermodinamic analysis for Actinides	1	2108	Oct 17th 6:30 pm Bert
TDDFT with meta functional	1	1962	Oct 11th 3:01 pm Edoapra
Core energy	3	2367	Sep 6th 9:03 pm Niri
CPMD Atomic Charge Information	0	2310	Sep 6th 1:23 pm Dbinion
Electron (and hole) transfer between two different Pi-conjugated molecules	2	2871	Sep 5th 3:26 pm Bert
attachment/detachment plots?	1	2211	Sep 2nd 7:55 pm Niri
TDDFT Excited State Mulliken Charge	1	1963	Sep 2nd 7:53 pm Niri
NWChem and Python	2	2441	Sep 1st 5:57 am Marcindulak
wB97X-D	1	3026	Aug 23rd 11:21 am Edoapra

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