NWChem functionality

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Thread Title	Replies	Views	Last Action
Off-diagonal Dipole Moment Elements betwen Excited States	2	2052	May 9th 10:03 am DouDou
Point-Charge--Freq	1	1904	May 7th 12:21 pm Bert
Orbitals of a molecule enclosed by charged points	4	2376	Apr 30th 9:17 am Bert
CASPT2 methode for nwchem	1	2605	Apr 30th 9:10 am Bert
COSMO surface and volume	0	2665	Apr 4th 5:31 am EugeneP
extract localized orbitals	5	3360	Mar 21st 12:54 am Boulange
DNTMC	2	2128	Mar 8th 10:47 am Mef362
DFT-D in nwchem	3	2444	Mar 6th 6:52 am Strutynski.karol
Bulk modulus.	2	2238	Feb 1st 8:18 am Davis68
ZORA/SOC/Spin_Orbit PSP?	0	2384	Jan 31st 1:56 pm Davis68
Contribution of one atom in specific MO	10	3422	Jan 19th 6:52 pm Afonari
Local Density of States in k-space?	0	2047	Jan 10th 4:07 am Pecsabi
Plotting orbitals	5	6963	Dec 5th 11:14 am Bert
Wilson-Amos-Handy method for calculation of NMR shifts	14	4354	Nov 26th 8:48 pm Ohlincha
NWChem vs Gaussian energies	4	6163	Nov 21st 12:18 am Clef
Band structure zero energy.	0	2100	Nov 12th 1:41 pm Davis68
set orbital occupation number	1	2196	Oct 30th 2:49 pm Bert
spin-orbital potential	1	2347	Oct 29th 10:44 am Bert
Potential energy distribution (PED)	1	4174	Oct 26th 4:59 pm Bert
Hrp versus Vrp in NWChem	1	2467	Oct 26th 4:42 pm Bert
disp vdw 3 with BP86	3	4795	Oct 26th 4:37 pm Bert
Thermodinamic analysis for Actinides	1	2110	Oct 17th 6:30 pm Bert
TDDFT with meta functional	1	1964	Oct 11th 3:01 pm Edoapra
Core energy	3	2369	Sep 6th 9:03 pm Niri
CPMD Atomic Charge Information	0	2312	Sep 6th 1:23 pm Dbinion
Electron (and hole) transfer between two different Pi-conjugated molecules	2	2873	Sep 5th 3:26 pm Bert

Forum >> NWChem's corner >> NWChem functionality

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