General Topics

Announcement's	Replies	Views	Last Action
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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