General Topics

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
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
Geometry optimization with dispersion correction vdw 3
3 1816 Jun 15th 9:39 am
Edoapra
scf convergence fails for Uranium based coordination compounds
9 1720 Jun 10th 6:08 am
Danielreta
Raman Spectrum of carbon chains: How to identify the vibrational modes
1 1848 Jun 6th 12:54 pm
Alarcj
Segmentation Violation error, status=: 11
1 1075 Jun 3rd 3:43 pm
Frank.ramirez
reference for LC-PBE
1 1924 May 25th 2:13 pm
Niri
Inline specification of basis set
2 1234 May 20th 3:29 am
Danielreta
bonds and angles energy of unusually chemical compound
1 1280 May 17th 8:54 am
KAZat
Two bugs affecting ZMATRIX directive
2 1613 May 13th 1:36 am
Marcof

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