| Thread Title |
Replies |
Views |
Last Action |
fraction occupation number for C
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0 |
752 |
Jun 24th 11:58 pm
Subrata.jana |
NWchem as Linux package (ubuntu 16.04) crashing.
|
0 |
1123 |
Jun 22nd 1:32 pm
Miro ilias |
fractional electron charge
|
1 |
1226 |
Jun 22nd 6:40 am
Subrata.jana |
Calculation of reaction barrier height.
|
1 |
956 |
Jun 16th 11:29 am
Bikash Patra |
Problem in running AlCl3 molecule with symmetry tag.
|
4 |
918 |
Jun 15th 10:13 am
Bikash Patra |
plotting exchange potential
|
0 |
845 |
Jun 11th 7:12 am
Subrata.jana |
number of correlated electrons
|
3 |
933 |
Jun 8th 3:11 am
Caoz |
Is it possible in NWChem to determine the individual BDE for any Bond in an organic molecule?
|
0 |
730 |
Jun 2nd 10:57 pm
Brajib |
Hello, I am a new member, not yet downloaded/installed NWChem
|
0 |
763 |
Jun 2nd 9:39 am
Brajib |
import wavefunction
|
0 |
951 |
May 21st 9:01 pm
Mouse |
use nwchem as a library (plans)
|
1 |
1644 |
May 19th 1:48 pm
Bylaska |
Transition moments from DPLOT cube file transition density
|
0 |
956 |
May 5th 4:33 pm
TomasN |
Is it possible to combine FON and the Raman calculations?
|
1 |
1453 |
Apr 30th 9:34 pm
AisanahtuE |
About"ga_orthog: hard zero"
|
2 |
1357 |
Apr 14th 7:23 pm
Jianyong Yuan |
Calculation of exchange potential for meta-gga functional.
|
0 |
938 |
Apr 14th 12:26 pm
Bikash Patra |
NWchem only recognizes P1 space group
|
0 |
655 |
Apr 14th 11:28 am
Kianooshk |
Problem in running CS2 molecule.
|
2 |
872 |
Mar 28th 8:31 am
Bikash Patra |
Question about Fukui Reactivity Parameters from Chemcraft's developers
|
1 |
1185 |
Mar 26th 9:14 am
Rintontin |
Progress/Plan for optimizing NWChem to Xeon Phi Knights Landing?
|
9 |
2393 |
Mar 20th 9:34 pm
Jhammond |
nwchem compiling
|
0 |
726 |
Mar 9th 5:33 am
Kanguru |
Transition dipole moment between excited states
|
0 |
1110 |
Mar 3rd 5:07 am
Bxfine |
Problem when computing giao shieldings
|
4 |
935 |
Feb 22nd 7:41 am
Armando |
RT_TDDFT test case
|
0 |
940 |
Feb 20th 8:45 am
Bikash |
imaginary frequencies before the translations and rotations are projected out
|
1 |
1110 |
Feb 14th 7:02 am
Sean |
Geometry/gradient orientation
|
1 |
1232 |
Feb 4th 5:20 pm
Rangsiman |