General Topics


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Edoapra
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How is HOMO-LUMO gap value calculated?
1 1478 May 11th 11:04 am
Edoapra
??NYT??????@M ?????UP&
0 568 May 9th 10:10 pm
8383bmw
Raman calculations at zero kelvin
0 984 Apr 27th 11:10 am
Alarcj
LC-wPBE problem
1 2630 Apr 19th 10:31 am
Niri
unknown SCFTYPE error
1 1399 Apr 14th 12:38 pm
Edoapra
convergence fails during mp2 calculations
2 1457 Apr 10th 11:10 pm
Neo
Can Nwchem optimize excited states with TD-LC-wPBE and TD-M06HF
2 2868 Apr 5th 12:17 am
Marcel
2 atoms optimization failed
3 1098 Mar 28th 10:01 am
Sean
NWChem CML code
4 1166 Mar 14th 12:14 pm
Drhaney
SMD Error
0 1059 Mar 11th 6:56 pm
Mhiranya
a demonstration portal from CSI
1 1129 Mar 11th 11:19 am
Bwang2453
Fermi-Amaldi Factor
0 1146 Mar 9th 8:22 am
Wiliamcunha
FASTESP
1 1460 Feb 25th 11:59 am
Edoapra
Calculating Density of a system
0 1111 Feb 21st 5:23 am
Michael
Effective core potential (ECP): for atoms or for elements?
0 1567 Feb 10th 8:15 am
Hua
Polarizability
3 1953 Feb 10th 8:11 am
Hua
Using NWChem to generate WFN files
0 1639 Feb 5th 6:27 pm
LonelySpooky
Torsion scanning error
1 1380 Feb 2nd 1:10 pm
Pdpatel
SCS-CCSD is bogus on restart
2 1341 Jan 25th 2:54 pm
Jhammond
problem in running a job in NWCHEM
2 3844 Jan 25th 1:45 pm
Bvoigt
graphene isotope
1 1474 Jan 22nd 12:47 pm
Sean
Different basis sets for the same atoms/molecules
1 1235 Jan 22nd 10:58 am
Edoapra
NMR and chemical shifts in NWChem
8 2761 Jan 19th 4:12 am
LonelySpooky
geometry optimazation rings system
0 1195 Jan 15th 11:47 pm
YALDA88
antiferromagnetic coupling
3 1552 Jan 15th 8:03 am
YALDA88

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