General Topics

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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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Symmetry breaking in ZORA-NMR calculations
2 1235 Dec 27th 12:30 am
NWfmohri
Singularity in Pulay matrix - what does this error means ?
3 1085 Dec 23rd 7:34 am
Sean
degenerate HOMO-LUMO and symmetry
2 2262 Dec 9th 3:50 pm
Jiachen
Vibrational frequencies (comparison with Gaussian 09)
0 1606 Dec 2nd 7:41 am
Vedran Ivanic
Error message in "dft_3cincor"
3 1249 Nov 29th 12:41 pm
Edoapra
NMR, ZORA, and SCF convergence
0 1211 Nov 20th 5:57 am
Wtransue
User-friendly softwares for NWChem?
1 1330 Nov 18th 10:50 am
Edoapra
Hyperfine structure
0 1133 Oct 25th 9:25 am
Jacques
ZORA & Memory/Hard Disk Space Problems
1 1821 Oct 24th 2:46 pm
Edoapra
lines of tension within a nanostructure
2 1010 Sep 12th 7:39 am
Afdemoura
theory vs sptheory
3 1072 Sep 7th 3:25 pm
Bjhanson
NMR using TPSS and TPSSh with ZORA
1 1084 Sep 6th 8:47 am
Sean
Static electric fields
1 1535 Sep 2nd 8:57 am
Cgladue
Pipek-Mezey localization output is not documented
4 1246 Aug 30th 11:57 am
Den59
How to use semiempirical methods?
0 1466 Aug 29th 10:39 pm
Daniel Alher
Access DFT solution coefficients for LCAO from python
9 1930 Aug 29th 1:34 pm
Den59
How to deduce "phase factor" or "fermion sign"?
0 889 Aug 23rd 7:32 am
Frank
Slow Frequency Calculations
0 1544 Aug 12th 7:51 am
D722r894
Electron density.cube file
1 1988 Jul 27th 7:34 am
Sean
DFT convergence issues
1 1767 Jul 27th 7:30 am
Sean
dft directive help required
0 1097 Jul 13th 5:54 am
Neo
Is it eligible to use the combination of DKH and SODFT
1 1366 Jul 6th 10:21 am
Edoapra
Merz-kollman charges
0 2089 Jun 29th 8:19 pm
Mlozano
Are these definitions correct for the functionals I am trying to define?
9 9185 Jun 22nd 9:59 am
Niri
Geometry optimization along one particular axis
0 1129 Jun 20th 2:34 pm
Nwchemy
How to optimized a metal organic framework with a large ligand?
0 1045 Jun 18th 1:41 pm
Holyriver6

Forum >> NWChem's corner >> General Topics
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