NWChem functionality

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
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Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
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Edoapra

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hyperfine parameters in nwpw
1 1834 May 20th 4:20 pm
Niri
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

Forum >> NWChem's corner >> NWChem functionality
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