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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 1036 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 3152 Dec 14th 2:51 pm
Edoapra

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theory vs sptheory
Started By : Bjhanson
3 780 Sep 7th 3:25 pm
Bjhanson
NMR using TPSS and TPSSh with ZORA
Started By : Danielreta
1 769 Sep 6th 8:47 am
Sean
Static electric fields
Started By : Cgladue
1 1141 Sep 2nd 8:57 am
Cgladue
Pipek-Mezey localization output is not documented
Started By : Den59
4 862 Aug 30th 11:57 am
Den59
How to use semiempirical methods?
Started By : Daniel Alher
0 1053 Aug 29th 10:39 pm
Daniel Alher
Access DFT solution coefficients for LCAO from python
Started By : Den59
9 1429 Aug 29th 1:34 pm
Den59
How to deduce "phase factor" or "fermion sign"?
Started By : Frank
0 615 Aug 23rd 7:32 am
Frank
Slow Frequency Calculations
Started By : D722r894
0 1136 Aug 12th 7:51 am
D722r894
Electron density.cube file
Started By : P99
1 1487 Jul 27th 7:34 am
Sean
DFT convergence issues
Started By : Manndar22
1 1179 Jul 27th 7:30 am
Sean
dft directive help required
Started By : Neo
0 846 Jul 13th 5:54 am
Neo
Is it eligible to use the combination of DKH and SODFT
Started By : Ikea1984
1 1056 Jul 6th 10:21 am
Edoapra
Merz-kollman charges
Started By : Mlozano
0 1485 Jun 29th 8:19 pm
Mlozano
Are these definitions correct for the functionals I am trying to define?
Started By : Beulahsu
9 8445 Jun 22nd 9:59 am
Niri
Geometry optimization along one particular axis
Started By : Nwchemy
0 869 Jun 20th 2:34 pm
Nwchemy
How to optimized a metal organic framework with a large ligand?
Started By : Holyriver6
0 808 Jun 18th 1:41 pm
Holyriver6
Geometry optimization with dispersion correction vdw 3
Started By : Danielreta
3 1209 Jun 15th 9:39 am
Edoapra
scf convergence fails for Uranium based coordination compounds
Started By : Danielreta
9 1337 Jun 10th 6:08 am
Danielreta
Raman Spectrum of carbon chains: How to identify the vibrational modes
Started By : Alarcj
1 1214 Jun 6th 12:54 pm
Alarcj
Segmentation Violation error, status=: 11
Started By : Frank.ramirez
1 779 Jun 3rd 3:43 pm
Frank.ramirez
reference for LC-PBE
Started By : Yuh515
1 1441 May 25th 2:13 pm
Niri
Inline specification of basis set
Started By : Danielreta
2 857 May 20th 3:29 am
Danielreta
bonds and angles energy of unusually chemical compound
Started By : KAZat
1 992 May 17th 8:54 am
KAZat
Two bugs affecting ZMATRIX directive
Started By : Marcof
2 1105 May 13th 1:36 am
Marcof
problem with compilation
Started By : Anny
5 1071 May 11th 11:10 am
Edoapra

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