Thread Title |
Replies |
Views |
Last Action |
COSMO directive failing in NWChem Revision 29289
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3 |
1665 |
Sep 14th 7:30 pm Xiongyan21 |
cam-b3lyp with Grimme's D3 dispersion
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0 |
738 |
Sep 1st 2:08 pm Mdsimulationgroup |
Energy decomposition analysis
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0 |
1428 |
Aug 23rd 5:55 am Ohlincha |
Error!
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0 |
694 |
Aug 14th 12:25 am Fatemeh |
e-density
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1 |
638 |
Aug 8th 12:19 am Fatemeh |
Methodology for calculating J-couplings
|
4 |
2203 |
Aug 6th 1:39 am Inaki morao |
dipole moment
|
3 |
892 |
Jul 23rd 6:22 am Fatemeh |
Plane Wave Density Functional Theory and relativistic effects
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0 |
574 |
Jul 19th 1:02 pm Miro ilias |
fconly for spin-spin coupling
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0 |
647 |
Jul 10th 9:52 am Ericj |
Raman Intensity String Length
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1 |
856 |
Jun 14th 4:13 am Sean |
Screened Range-Separated Hybrid Functional
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0 |
598 |
May 14th 4:56 am Leahbd |
ESP module
|
8 |
3895 |
May 14th 12:13 am Tanghao |
Does NWChem support DFT and CDFT to run in rarallel using OpenMP ?
|
1 |
805 |
May 7th 9:22 am Edoapra |
Molecular (hyper)polarizability
|
2 |
1494 |
May 4th 5:53 pm Xiongyan21 |
Grid specification for dummy atoms
|
3 |
2882 |
May 3rd 10:34 pm Neo |
4c integrals
|
1 |
637 |
Apr 18th 10:38 am Edoapra |
Units of DPLOT Cube Output
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1 |
797 |
Mar 30th 9:47 am Edoapra |
mepgs and MCSCF
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0 |
695 |
Feb 27th 3:42 am Tunell |
SO-DFT Property Calculation
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2 |
878 |
Feb 19th 3:29 am Sparks |
Molekel and Nwchem Ouput
|
5 |
3600 |
Feb 7th 10:53 am Edoapra |
Raman plot point number
|
6 |
1108 |
Feb 1st 10:41 am Edoapra |
M06-2x and DISP v.4
|
3 |
1099 |
Dec 4th 1:40 pm Edoapra |
Temperature Accelerated Molecular Dynamics
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0 |
687 |
Nov 10th 10:32 pm Silvio |
Relativistic spin-spin couplings
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1 |
894 |
Nov 2nd 1:53 pm Niri |
cvr_scaling and torsional angle
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0 |
701 |
Oct 27th 7:30 pm Sandile5 |