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
Bug in Raman code
Started By : Sean
0 1910 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1977 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5486 Oct 20th 4:12 pm
Edoapra

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Thread Title Replies Views Last Action
DFT-D in nwchem
Started By : Strutynski.karol
3 1851 Mar 6th 6:52 am
Strutynski.karol
Bulk modulus.
Started By : Davis68
2 1610 Feb 1st 8:18 am
Davis68
ZORA/SOC/Spin_Orbit PSP?
Started By : Davis68
0 1650 Jan 31st 1:56 pm
Davis68
Contribution of one atom in specific MO
Started By : Maillard
10 2631 Jan 19th 6:52 pm
Afonari
Local Density of States in k-space?
Started By : Pecsabi
0 1373 Jan 10th 4:07 am
Pecsabi
Plotting orbitals
Started By : Alessandro.chiesa
5 4893 Dec 5th 11:14 am
Bert
Wilson-Amos-Handy method for calculation of NMR shifts
Started By : Ohlincha
14 3202 Nov 26th 8:48 pm
Ohlincha
NWChem vs Gaussian energies
Started By : Clef
4 4129 Nov 21st 12:18 am
Clef
Band structure zero energy.
Started By : Davis68
0 1341 Nov 12th 1:41 pm
Davis68
set orbital occupation number
Started By : Tiechong
1 1624 Oct 30th 2:49 pm
Bert
spin-orbital potential
Started By : Zzdbl520
1 1669 Oct 29th 10:44 am
Bert
Potential energy distribution (PED)
Started By : Phosa
1 3096 Oct 26th 4:59 pm
Bert
Hrp versus Vrp in NWChem
Started By : Tiechong
1 1873 Oct 26th 4:42 pm
Bert
disp vdw 3 with BP86
Started By : Parksjm
3 3295 Oct 26th 4:37 pm
Bert
Thermodinamic analysis for Actinides
Started By : Gd
1 1569 Oct 17th 6:30 pm
Bert
TDDFT with meta functional
Started By : Lsjyppku
1 1459 Oct 11th 3:01 pm
Edoapra
Grid specification for dummy atoms
Started By : Bmoore17
2 1935 Oct 5th 2:30 pm
Bmoore17
Core energy
Started By : Chloe
3 1748 Sep 6th 9:03 pm
Niri
CPMD Atomic Charge Information
Started By : Dbinion
0 1700 Sep 6th 1:23 pm
Dbinion
Electron (and hole) transfer between two different Pi-conjugated molecules
Started By : Julien ide
2 1987 Sep 5th 3:26 pm
Bert
attachment/detachment plots?
Started By : Joshvw
1 1594 Sep 2nd 7:55 pm
Niri
TDDFT Excited State Mulliken Charge
Started By : Ezshay
1 1537 Sep 2nd 7:53 pm
Niri
NWChem and Python
Started By : Oseledets
2 1816 Sep 1st 5:57 am
Marcindulak
wB97X-D
Started By : Mef362
1 2243 Aug 23rd 11:21 am
Edoapra
Cmcm geometry failure after one energy calculation.
Started By : Davis68
1 2016 Aug 21st 3:00 pm
Bylaska

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