General Topics


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Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
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Edoapra

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ZORA & Memory/Hard Disk Space Problems
 1 1689 Oct 24th 2:46 pm
Edoapra
lines of tension within a nanostructure
 2 946 Sep 12th 7:39 am
Afdemoura
theory vs sptheory
 3 994 Sep 7th 3:25 pm
Bjhanson
NMR using TPSS and TPSSh with ZORA
 1 1007 Sep 6th 8:47 am
Sean
Static electric fields
 1 1462 Sep 2nd 8:57 am
Cgladue
Pipek-Mezey localization output is not documented
 4 1170 Aug 30th 11:57 am
Den59
How to use semiempirical methods?
 0 1389 Aug 29th 10:39 pm
Daniel Alher
Access DFT solution coefficients for LCAO from python
 9 1830 Aug 29th 1:34 pm
Den59
How to deduce "phase factor" or "fermion sign"?
 0 835 Aug 23rd 7:32 am
Frank
Slow Frequency Calculations
 0 1444 Aug 12th 7:51 am
D722r894
Electron density.cube file
 1 1884 Jul 27th 7:34 am
Sean
DFT convergence issues
 1 1647 Jul 27th 7:30 am
Sean
dft directive help required
 0 1045 Jul 13th 5:54 am
Neo
Is it eligible to use the combination of DKH and SODFT
 1 1313 Jul 6th 10:21 am
Edoapra
Merz-kollman charges
 0 2008 Jun 29th 8:19 pm
Mlozano
Are these definitions correct for the functionals I am trying to define?
 9 9031 Jun 22nd 9:59 am
Niri
Geometry optimization along one particular axis
 0 1069 Jun 20th 2:34 pm
Nwchemy
How to optimized a metal organic framework with a large ligand?
 0 986 Jun 18th 1:41 pm
Holyriver6
Geometry optimization with dispersion correction vdw 3
 3 1713 Jun 15th 9:39 am
Edoapra
scf convergence fails for Uranium based coordination compounds
 9 1641 Jun 10th 6:08 am
Danielreta
Raman Spectrum of carbon chains: How to identify the vibrational modes
 1 1757 Jun 6th 12:54 pm
Alarcj
Segmentation Violation error, status=: 11
 1 1005 Jun 3rd 3:43 pm
Frank.ramirez
reference for LC-PBE
 1 1828 May 25th 2:13 pm
Niri
Inline specification of basis set
 2 1111 May 20th 3:29 am
Danielreta
bonds and angles energy of unusually chemical compound
 1 1200 May 17th 8:54 am
KAZat

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