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
Inline specification of basis set
 2 1233 May 20th 3:29 am
Danielreta
bonds and angles energy of unusually chemical compound
 1 1279 May 17th 8:54 am
KAZat
Two bugs affecting ZMATRIX directive
 2 1612 May 13th 1:36 am
Marcof
problem with compilation
 5 1448 May 11th 11:10 am
Edoapra
How is HOMO-LUMO gap value calculated?
 1 1550 May 11th 11:04 am
Edoapra
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 0 620 May 9th 10:10 pm
8383bmw
Raman calculations at zero kelvin
 0 1057 Apr 27th 11:10 am
Alarcj
LC-wPBE problem
 1 2725 Apr 19th 10:31 am
Niri
unknown SCFTYPE error
 1 1480 Apr 14th 12:38 pm
Edoapra
convergence fails during mp2 calculations
 2 1550 Apr 10th 11:10 pm
Neo
Can Nwchem optimize excited states with TD-LC-wPBE and TD-M06HF
 2 2994 Apr 5th 12:17 am
Marcel
2 atoms optimization failed
 3 1165 Mar 28th 10:01 am
Sean
NWChem CML code
 4 1231 Mar 14th 12:14 pm
Drhaney
SMD Error
 0 1129 Mar 11th 6:56 pm
Mhiranya
a demonstration portal from CSI
 1 1214 Mar 11th 11:19 am
Bwang2453
Fermi-Amaldi Factor
 0 1205 Mar 9th 8:22 am
Wiliamcunha
FASTESP
 1 1521 Feb 25th 11:59 am
Edoapra
Calculating Density of a system
 0 1186 Feb 21st 5:23 am
Michael
Effective core potential (ECP): for atoms or for elements?
 0 1656 Feb 10th 8:15 am
Hua
Polarizability
 3 2054 Feb 10th 8:11 am
Hua
Using NWChem to generate WFN files
 0 1726 Feb 5th 6:27 pm
LonelySpooky
Torsion scanning error
 1 1452 Feb 2nd 1:10 pm
Pdpatel
SCS-CCSD is bogus on restart
 2 1429 Jan 25th 2:54 pm
Jhammond
problem in running a job in NWCHEM
 2 4021 Jan 25th 1:45 pm
Bvoigt
graphene isotope
 1 1545 Jan 22nd 12:47 pm
Sean
Different basis sets for the same atoms/molecules
 1 1302 Jan 22nd 10:58 am
Edoapra

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