| Thread Title |
Replies |
Views |
Last Action |
TD-DFT excitation energies of neutral molecules
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0 |
992 |
Sep 27th 8:07 am
Orestis |
Reading charge density
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2 |
1057 |
Sep 12th 9:05 am
Bikash |
input file for iodine compounds
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1 |
1162 |
Sep 1st 8:18 am
Manu nwchem |
Error message in "dft 3cincor", revisited
|
4 |
1094 |
Aug 11th 1:05 pm
Gerardo |
When will new version of NWCHEM be released?
|
1 |
1241 |
Jul 14th 7:13 pm
Xiongyan21 |
how to get band gap in eV
|
0 |
911 |
Jul 7th 9:37 pm
Subrata.jana |
Regarding Calculation of Lennard-Jones potentials and Bond/Angle/Dihedral force constant in NWCHEM
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0 |
912 |
Jun 26th 2:58 pm
Dasdevashishdas |
fraction occupation number for C
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0 |
823 |
Jun 24th 11:58 pm
Subrata.jana |
NWchem as Linux package (ubuntu 16.04) crashing.
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0 |
1204 |
Jun 22nd 1:32 pm
Miro ilias |
fractional electron charge
|
1 |
1325 |
Jun 22nd 6:40 am
Subrata.jana |
Calculation of reaction barrier height.
|
1 |
1008 |
Jun 16th 11:29 am
Bikash Patra |
Problem in running AlCl3 molecule with symmetry tag.
|
4 |
1002 |
Jun 15th 10:13 am
Bikash Patra |
plotting exchange potential
|
0 |
893 |
Jun 11th 7:12 am
Subrata.jana |
number of correlated electrons
|
3 |
994 |
Jun 8th 3:11 am
Caoz |
Is it possible in NWChem to determine the individual BDE for any Bond in an organic molecule?
|
0 |
822 |
Jun 2nd 10:57 pm
Brajib |
Hello, I am a new member, not yet downloaded/installed NWChem
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0 |
818 |
Jun 2nd 9:39 am
Brajib |
import wavefunction
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0 |
1034 |
May 21st 9:01 pm
Mouse |
use nwchem as a library (plans)
|
1 |
1722 |
May 19th 1:48 pm
Bylaska |
Transition moments from DPLOT cube file transition density
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0 |
1023 |
May 5th 4:33 pm
TomasN |
Is it possible to combine FON and the Raman calculations?
|
1 |
1524 |
Apr 30th 9:34 pm
AisanahtuE |
About"ga_orthog: hard zero"
|
2 |
1434 |
Apr 14th 7:23 pm
Jianyong Yuan |
Calculation of exchange potential for meta-gga functional.
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0 |
998 |
Apr 14th 12:26 pm
Bikash Patra |
NWchem only recognizes P1 space group
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0 |
723 |
Apr 14th 11:28 am
Kianooshk |
Problem in running CS2 molecule.
|
2 |
995 |
Mar 28th 8:31 am
Bikash Patra |
Question about Fukui Reactivity Parameters from Chemcraft's developers
|
1 |
1272 |
Mar 26th 9:14 am
Rintontin |