NWChem functionality

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Topics related to current and future functionality of NWChem
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Announcement's Replies Views Last Action
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 150 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
CASPT2 methode for nwchem
Started By : Tkoeddermann
1 1993 Apr 30th 8:10 am
Bert
COSMO surface and volume
Started By : EugeneP
0 1835 Apr 4th 4:31 am
EugeneP
extract localized orbitals
Started By : Lmentel
5 2401 Mar 20th 11:54 pm
Boulange
DNTMC
Started By : Mef362
2 1543 Mar 8th 9:47 am
Mef362
DFT-D in nwchem
Started By : Strutynski.karol
3 1910 Mar 6th 5:52 am
Strutynski.karol
Bulk modulus.
Started By : Davis68
2 1696 Feb 1st 7:18 am
Davis68
ZORA/SOC/Spin_Orbit PSP?
Started By : Davis68
0 1746 Jan 31st 12:56 pm
Davis68
Contribution of one atom in specific MO
Started By : Maillard
10 2726 Jan 19th 5:52 pm
Afonari
Local Density of States in k-space?
Started By : Pecsabi
0 1453 Jan 10th 3:07 am
Pecsabi
Plotting orbitals
Started By : Alessandro.chiesa
5 5126 Dec 5th 10:14 am
Bert
Wilson-Amos-Handy method for calculation of NMR shifts
Started By : Ohlincha
14 3392 Nov 26th 7:48 pm
Ohlincha
NWChem vs Gaussian energies
Started By : Clef
4 4285 Nov 20th 11:18 pm
Clef
Band structure zero energy.
Started By : Davis68
0 1471 Nov 12th 12:41 pm
Davis68
set orbital occupation number
Started By : Tiechong
1 1695 Oct 30th 1:49 pm
Bert
spin-orbital potential
Started By : Zzdbl520
1 1778 Oct 29th 9:44 am
Bert
Potential energy distribution (PED)
Started By : Phosa
1 3217 Oct 26th 3:59 pm
Bert
Hrp versus Vrp in NWChem
Started By : Tiechong
1 1964 Oct 26th 3:42 pm
Bert
disp vdw 3 with BP86
Started By : Parksjm
3 3567 Oct 26th 3:37 pm
Bert
Thermodinamic analysis for Actinides
Started By : Gd
1 1627 Oct 17th 5:30 pm
Bert
TDDFT with meta functional
Started By : Lsjyppku
1 1527 Oct 11th 2:01 pm
Edoapra
Grid specification for dummy atoms
Started By : Bmoore17
2 1989 Oct 5th 1:30 pm
Bmoore17
Core energy
Started By : Chloe
3 1826 Sep 6th 8:03 pm
Niri
CPMD Atomic Charge Information
Started By : Dbinion
0 1789 Sep 6th 12:23 pm
Dbinion
Electron (and hole) transfer between two different Pi-conjugated molecules
Started By : Julien ide
2 2115 Sep 5th 2:26 pm
Bert
attachment/detachment plots?
Started By : Joshvw
1 1679 Sep 2nd 6:55 pm
Niri

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