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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extract localized orbitals
5 3357 Mar 21st 12:54 am
Boulange
DNTMC
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Mef362
DFT-D in nwchem
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Strutynski.karol
Bulk modulus.
2 2235 Feb 1st 8:18 am
Davis68
ZORA/SOC/Spin_Orbit PSP?
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Davis68
Contribution of one atom in specific MO
10 3419 Jan 19th 6:52 pm
Afonari
Local Density of States in k-space?
0 2044 Jan 10th 4:07 am
Pecsabi
Plotting orbitals
5 6960 Dec 5th 11:14 am
Bert
Wilson-Amos-Handy method for calculation of NMR shifts
14 4351 Nov 26th 8:48 pm
Ohlincha
NWChem vs Gaussian energies
4 6160 Nov 21st 12:18 am
Clef
Band structure zero energy.
0 2097 Nov 12th 1:41 pm
Davis68
set orbital occupation number
1 2193 Oct 30th 2:49 pm
Bert
spin-orbital potential
1 2344 Oct 29th 10:44 am
Bert
Potential energy distribution (PED)
1 4171 Oct 26th 4:59 pm
Bert
Hrp versus Vrp in NWChem
1 2464 Oct 26th 4:42 pm
Bert
disp vdw 3 with BP86
3 4792 Oct 26th 4:37 pm
Bert
Thermodinamic analysis for Actinides
1 2107 Oct 17th 6:30 pm
Bert
TDDFT with meta functional
1 1961 Oct 11th 3:01 pm
Edoapra
Core energy
3 2366 Sep 6th 9:03 pm
Niri
CPMD Atomic Charge Information
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Dbinion
Electron (and hole) transfer between two different Pi-conjugated molecules
2 2870 Sep 5th 3:26 pm
Bert
attachment/detachment plots?
1 2210 Sep 2nd 7:55 pm
Niri
TDDFT Excited State Mulliken Charge
1 1962 Sep 2nd 7:53 pm
Niri
NWChem and Python
2 2440 Sep 1st 5:57 am
Marcindulak
wB97X-D
1 3025 Aug 23rd 11:21 am
Edoapra

Forum >> NWChem's corner >> NWChem functionality
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