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
DFT-D in nwchem	3	2443	Mar 6th 6:52 am Strutynski.karol
Bulk modulus.	2	2237	Feb 1st 8:18 am Davis68
ZORA/SOC/Spin_Orbit PSP?	0	2383	Jan 31st 1:56 pm Davis68
Contribution of one atom in specific MO	10	3421	Jan 19th 6:52 pm Afonari
Local Density of States in k-space?	0	2046	Jan 10th 4:07 am Pecsabi
Plotting orbitals	5	6962	Dec 5th 11:14 am Bert
Wilson-Amos-Handy method for calculation of NMR shifts	14	4353	Nov 26th 8:48 pm Ohlincha
NWChem vs Gaussian energies	4	6162	Nov 21st 12:18 am Clef
Band structure zero energy.	0	2099	Nov 12th 1:41 pm Davis68
set orbital occupation number	1	2195	Oct 30th 2:49 pm Bert
spin-orbital potential	1	2346	Oct 29th 10:44 am Bert
Potential energy distribution (PED)	1	4173	Oct 26th 4:59 pm Bert
Hrp versus Vrp in NWChem	1	2466	Oct 26th 4:42 pm Bert
disp vdw 3 with BP86	3	4794	Oct 26th 4:37 pm Bert
Thermodinamic analysis for Actinides	1	2109	Oct 17th 6:30 pm Bert
TDDFT with meta functional	1	1963	Oct 11th 3:01 pm Edoapra
Core energy	3	2368	Sep 6th 9:03 pm Niri
CPMD Atomic Charge Information	0	2311	Sep 6th 1:23 pm Dbinion
Electron (and hole) transfer between two different Pi-conjugated molecules	2	2872	Sep 5th 3:26 pm Bert
attachment/detachment plots?	1	2212	Sep 2nd 7:55 pm Niri
TDDFT Excited State Mulliken Charge	1	1964	Sep 2nd 7:53 pm Niri
NWChem and Python	2	2442	Sep 1st 5:57 am Marcindulak
wB97X-D	1	3027	Aug 23rd 11:21 am Edoapra
Cmcm geometry failure after one energy calculation.	1	2625	Aug 21st 3:00 pm Bylaska
C240 benchmark	0	1698	Aug 17th 8:34 am Simone.piccinin

Forum >> NWChem's corner >> NWChem functionality