General Topics

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
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Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
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Edoapra

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Thread Title Replies Views Last Action
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
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 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
FASTESP
 1 1522 Feb 25th 11:59 am
Edoapra
Calculating Density of a system
 0 1187 Feb 21st 5:23 am
Michael
Effective core potential (ECP): for atoms or for elements?
 0 1657 Feb 10th 8:15 am
Hua
Polarizability
 3 2055 Feb 10th 8:11 am
Hua
Using NWChem to generate WFN files
 0 1727 Feb 5th 6:27 pm
LonelySpooky
Torsion scanning error
 1 1453 Feb 2nd 1:10 pm
Pdpatel
SCS-CCSD is bogus on restart
 2 1430 Jan 25th 2:54 pm
Jhammond

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