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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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
problem with compilation
5 1449 May 11th 11:10 am
Edoapra
How is HOMO-LUMO gap value calculated?
1 1551 May 11th 11:04 am
Edoapra
ã??NYTï¼?ï¼?ï¼?ã??ï½?ï¼ ï¼­ ì½?ë??â??UP&
0 621 May 9th 10:10 pm
8383bmw
Raman calculations at zero kelvin
0 1058 Apr 27th 11:10 am
Alarcj
LC-wPBE problem
1 2726 Apr 19th 10:31 am
Niri
unknown SCFTYPE error
1 1481 Apr 14th 12:38 pm
Edoapra
convergence fails during mp2 calculations
2 1551 Apr 10th 11:10 pm
Neo
Can Nwchem optimize excited states with TD-LC-wPBE and TD-M06HF
2 2995 Apr 5th 12:17 am
Marcel
2 atoms optimization failed
3 1166 Mar 28th 10:01 am
Sean
NWChem CML code
4 1232 Mar 14th 12:14 pm
Drhaney
SMD Error
0 1130 Mar 11th 6:56 pm
Mhiranya
a demonstration portal from CSI
1 1215 Mar 11th 11:19 am
Bwang2453
Fermi-Amaldi Factor
0 1206 Mar 9th 8:22 am
Wiliamcunha

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