| Thread Title |
Replies |
Views |
Last Action |
SR wPBE functional
|
2 |
643 |
Nov 30th 11:33 am
G123 |
PSPW Car-Parrinello Recentering Starting Geometery
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0 |
491 |
Nov 22nd 5:09 pm
Mdsimulationgroup |
NEB Calculations in NWChem
|
1 |
674 |
Nov 22nd 3:51 am
Ohlincha |
ecce.out only contains guess energy levels
|
1 |
573 |
Nov 22nd 3:42 am
Ohlincha |
NWPW Lattice Units?
|
4 |
557 |
Nov 20th 1:31 pm
Bylaska |
PBE+CCSD calculation_memory problem
|
3 |
744 |
Oct 9th 11:26 am
Edoapra |
COSMO directive failing in NWChem Revision 29289
|
3 |
1597 |
Sep 14th 7:30 pm
Xiongyan21 |
cam-b3lyp with Grimme's D3 dispersion
|
0 |
675 |
Sep 1st 2:08 pm
Mdsimulationgroup |
Energy decomposition analysis
|
0 |
1292 |
Aug 23rd 5:55 am
Ohlincha |
Error!
|
0 |
633 |
Aug 14th 12:25 am
Fatemeh |
e-density
|
1 |
567 |
Aug 8th 12:19 am
Fatemeh |
Methodology for calculating J-couplings
|
4 |
2102 |
Aug 6th 1:39 am
Inaki morao |
dipole moment
|
3 |
812 |
Jul 23rd 6:22 am
Fatemeh |
Plane Wave Density Functional Theory and relativistic effects
|
0 |
525 |
Jul 19th 1:02 pm
Miro ilias |
fconly for spin-spin coupling
|
0 |
592 |
Jul 10th 9:52 am
Ericj |
Raman Intensity String Length
|
1 |
770 |
Jun 14th 4:13 am
Sean |
Screened Range-Separated Hybrid Functional
|
0 |
543 |
May 14th 4:56 am
Leahbd |
ESP module
|
8 |
3791 |
May 14th 12:13 am
Tanghao |
Does NWChem support DFT and CDFT to run in rarallel using OpenMP ?
|
1 |
739 |
May 7th 9:22 am
Edoapra |
Molecular (hyper)polarizability
|
2 |
1346 |
May 4th 5:53 pm
Xiongyan21 |
Grid specification for dummy atoms
|
3 |
2806 |
May 3rd 10:34 pm
Neo |
4c integrals
|
1 |
580 |
Apr 18th 10:38 am
Edoapra |
Units of DPLOT Cube Output
|
1 |
715 |
Mar 30th 9:47 am
Edoapra |
mepgs and MCSCF
|
0 |
625 |
Feb 27th 3:42 am
Tunell |
SO-DFT Property Calculation
|
2 |
779 |
Feb 19th 3:29 am
Sparks |