General Topics


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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
 0 9996 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 12333 Dec 14th 2:51 pm
Edoapra

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theory vs sptheory
 3 990 Sep 7th 3:25 pm
Bjhanson
NMR using TPSS and TPSSh with ZORA
 1 1004 Sep 6th 8:47 am
Sean
Static electric fields
 1 1457 Sep 2nd 8:57 am
Cgladue
Pipek-Mezey localization output is not documented
 4 1166 Aug 30th 11:57 am
Den59
How to use semiempirical methods?
 0 1386 Aug 29th 10:39 pm
Daniel Alher
Access DFT solution coefficients for LCAO from python
 9 1826 Aug 29th 1:34 pm
Den59
How to deduce "phase factor" or "fermion sign"?
 0 833 Aug 23rd 7:32 am
Frank
Slow Frequency Calculations
 0 1442 Aug 12th 7:51 am
D722r894
Electron density.cube file
 1 1881 Jul 27th 7:34 am
Sean
DFT convergence issues
 1 1644 Jul 27th 7:30 am
Sean
dft directive help required
 0 1042 Jul 13th 5:54 am
Neo
Is it eligible to use the combination of DKH and SODFT
 1 1310 Jul 6th 10:21 am
Edoapra
Merz-kollman charges
 0 2005 Jun 29th 8:19 pm
Mlozano
Are these definitions correct for the functionals I am trying to define?
 9 9027 Jun 22nd 9:59 am
Niri
Geometry optimization along one particular axis
 0 1066 Jun 20th 2:34 pm
Nwchemy
How to optimized a metal organic framework with a large ligand?
 0 983 Jun 18th 1:41 pm
Holyriver6
Geometry optimization with dispersion correction vdw 3
 3 1710 Jun 15th 9:39 am
Edoapra
scf convergence fails for Uranium based coordination compounds
 9 1638 Jun 10th 6:08 am
Danielreta
Raman Spectrum of carbon chains: How to identify the vibrational modes
 1 1754 Jun 6th 12:54 pm
Alarcj
Segmentation Violation error, status=: 11
 1 1002 Jun 3rd 3:43 pm
Frank.ramirez
reference for LC-PBE
 1 1826 May 25th 2:13 pm
Niri
Inline specification of basis set
 2 1108 May 20th 3:29 am
Danielreta
bonds and angles energy of unusually chemical compound
 1 1198 May 17th 8:54 am
KAZat
Two bugs affecting ZMATRIX directive
 2 1542 May 13th 1:36 am
Marcof
problem with compilation
 5 1370 May 11th 11:10 am
Edoapra

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