NWChem functionality

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Announcement's Replies Views Last Action
Locked Sticky: Website shutting down. Moving forum to google groups
Started By : Edoapra
0 1013 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
Started By : Edoapra
0 13319 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
extract localized orbitals
Started By : Lmentel
5 3323 Mar 21st 12:54 am
Boulange
DNTMC
Started By : Mef362
2 2084 Mar 8th 10:47 am
Mef362
DFT-D in nwchem
Started By : Strutynski.karol
3 2393 Mar 6th 6:52 am
Strutynski.karol
Bulk modulus.
Started By : Davis68
2 2204 Feb 1st 8:18 am
Davis68
ZORA/SOC/Spin_Orbit PSP?
Started By : Davis68
0 2337 Jan 31st 1:56 pm
Davis68
Contribution of one atom in specific MO
Started By : Maillard
10 3395 Jan 19th 6:52 pm
Afonari
Local Density of States in k-space?
Started By : Pecsabi
0 2014 Jan 10th 4:07 am
Pecsabi
Plotting orbitals
Started By : Alessandro.chiesa
5 6888 Dec 5th 11:14 am
Bert
Wilson-Amos-Handy method for calculation of NMR shifts
Started By : Ohlincha
14 4320 Nov 26th 8:48 pm
Ohlincha
NWChem vs Gaussian energies
Started By : Clef
4 6086 Nov 21st 12:18 am
Clef
Band structure zero energy.
Started By : Davis68
0 2064 Nov 12th 1:41 pm
Davis68
set orbital occupation number
Started By : Tiechong
1 2159 Oct 30th 2:49 pm
Bert
spin-orbital potential
Started By : Zzdbl520
1 2309 Oct 29th 10:44 am
Bert
Potential energy distribution (PED)
Started By : Phosa
1 4123 Oct 26th 4:59 pm
Bert
Hrp versus Vrp in NWChem
Started By : Tiechong
1 2434 Oct 26th 4:42 pm
Bert
disp vdw 3 with BP86
Started By : Parksjm
3 4747 Oct 26th 4:37 pm
Bert
Thermodinamic analysis for Actinides
Started By : Gd
1 2082 Oct 17th 6:30 pm
Bert
TDDFT with meta functional
Started By : Lsjyppku
1 1924 Oct 11th 3:01 pm
Edoapra
Core energy
Started By : Chloe
3 2324 Sep 6th 9:03 pm
Niri
CPMD Atomic Charge Information
Started By : Dbinion
0 2281 Sep 6th 1:23 pm
Dbinion
Electron (and hole) transfer between two different Pi-conjugated molecules
Started By : Julien ide
2 2848 Sep 5th 3:26 pm
Bert
attachment/detachment plots?
Started By : Joshvw
1 2182 Sep 2nd 7:55 pm
Niri
TDDFT Excited State Mulliken Charge
Started By : Ezshay
1 1935 Sep 2nd 7:53 pm
Niri
NWChem and Python
Started By : Oseledets
2 2385 Sep 1st 5:57 am
Marcindulak
wB97X-D
Started By : Mef362
1 2992 Aug 23rd 11:21 am
Edoapra

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