| Thread Title |
Replies |
Views |
Last Action |
scf convergence fails for Uranium based coordination compounds
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9 |
1720 |
Jun 10th 6:08 am
Danielreta |
Raman Spectrum of carbon chains: How to identify the vibrational modes
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1 |
1848 |
Jun 6th 12:54 pm
Alarcj |
Segmentation Violation error, status=: 11
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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
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2 |
1234 |
May 20th 3:29 am
Danielreta |
bonds and angles energy of unusually chemical compound
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1 |
1280 |
May 17th 8:54 am
KAZat |
Two bugs affecting ZMATRIX directive
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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 |
�??ＮＹＴ�?�?�?�??�?＠Ｍ �?�??�??ＵＰ&
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0 |
621 |
May 9th 10:10 pm
8383bmw |
Raman calculations at zero kelvin
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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
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0 |
1130 |
Mar 11th 6:56 pm
Mhiranya |
a demonstration portal from CSI
|
1 |
1215 |
Mar 11th 11:19 am
Bwang2453 |
Fermi-Amaldi Factor
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0 |
1206 |
Mar 9th 8:22 am
Wiliamcunha |
FASTESP
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1 |
1522 |
Feb 25th 11:59 am
Edoapra |
Calculating Density of a system
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0 |
1187 |
Feb 21st 5:23 am
Michael |
Effective core potential (ECP): for atoms or for elements?
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0 |
1657 |
Feb 10th 8:15 am
Hua |
Polarizability
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3 |
2055 |
Feb 10th 8:11 am
Hua |
Using NWChem to generate WFN files
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0 |
1727 |
Feb 5th 6:27 pm
LonelySpooky |