| Thread Title |
Replies |
Views |
Last Action |
How is HOMO-LUMO gap value calculated?
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1 |
1476 |
May 11th 11:04 am
Edoapra |
�??ＮＹＴ�?�?�?�??�?＠Ｍ �?�??�??ＵＰ&
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0 |
566 |
May 9th 10:10 pm
8383bmw |
Raman calculations at zero kelvin
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0 |
982 |
Apr 27th 11:10 am
Alarcj |
LC-wPBE problem
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1 |
2628 |
Apr 19th 10:31 am
Niri |
unknown SCFTYPE error
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1 |
1397 |
Apr 14th 12:38 pm
Edoapra |
convergence fails during mp2 calculations
|
2 |
1455 |
Apr 10th 11:10 pm
Neo |
Can Nwchem optimize excited states with TD-LC-wPBE and TD-M06HF
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2 |
2866 |
Apr 5th 12:17 am
Marcel |
2 atoms optimization failed
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3 |
1096 |
Mar 28th 10:01 am
Sean |
NWChem CML code
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4 |
1164 |
Mar 14th 12:14 pm
Drhaney |
SMD Error
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0 |
1057 |
Mar 11th 6:56 pm
Mhiranya |
a demonstration portal from CSI
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1 |
1128 |
Mar 11th 11:19 am
Bwang2453 |
Fermi-Amaldi Factor
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0 |
1143 |
Mar 9th 8:22 am
Wiliamcunha |
FASTESP
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1 |
1458 |
Feb 25th 11:59 am
Edoapra |
Calculating Density of a system
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0 |
1109 |
Feb 21st 5:23 am
Michael |
Effective core potential (ECP): for atoms or for elements?
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0 |
1565 |
Feb 10th 8:15 am
Hua |
Polarizability
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3 |
1951 |
Feb 10th 8:11 am
Hua |
Using NWChem to generate WFN files
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0 |
1635 |
Feb 5th 6:27 pm
LonelySpooky |
Torsion scanning error
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1 |
1378 |
Feb 2nd 1:10 pm
Pdpatel |
SCS-CCSD is bogus on restart
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2 |
1338 |
Jan 25th 2:54 pm
Jhammond |
problem in running a job in NWCHEM
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2 |
3840 |
Jan 25th 1:45 pm
Bvoigt |
graphene isotope
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1 |
1472 |
Jan 22nd 12:47 pm
Sean |
Different basis sets for the same atoms/molecules
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1 |
1233 |
Jan 22nd 10:58 am
Edoapra |
NMR and chemical shifts in NWChem
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8 |
2757 |
Jan 19th 4:12 am
LonelySpooky |
geometry optimazation rings system
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0 |
1193 |
Jan 15th 11:47 pm
YALDA88 |
antiferromagnetic coupling
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3 |
1550 |
Jan 15th 8:03 am
YALDA88 |