| Thread Title |
Replies |
Views |
Last Action |
SR wPBE functional
|
2 |
639 |
Nov 30th 11:33 am
G123 |
PSPW Car-Parrinello Recentering Starting Geometery
|
0 |
489 |
Nov 22nd 5:09 pm
Mdsimulationgroup |
NEB Calculations in NWChem
|
1 |
672 |
Nov 22nd 3:51 am
Ohlincha |
ecce.out only contains guess energy levels
|
1 |
571 |
Nov 22nd 3:42 am
Ohlincha |
NWPW Lattice Units?
|
4 |
555 |
Nov 20th 1:31 pm
Bylaska |
PBE+CCSD calculation_memory problem
|
3 |
742 |
Oct 9th 11:26 am
Edoapra |
COSMO directive failing in NWChem Revision 29289
|
3 |
1595 |
Sep 14th 7:30 pm
Xiongyan21 |
cam-b3lyp with Grimme's D3 dispersion
|
0 |
673 |
Sep 1st 2:08 pm
Mdsimulationgroup |
Energy decomposition analysis
|
0 |
1290 |
Aug 23rd 5:55 am
Ohlincha |
Error!
|
0 |
631 |
Aug 14th 12:25 am
Fatemeh |
e-density
|
1 |
565 |
Aug 8th 12:19 am
Fatemeh |
Methodology for calculating J-couplings
|
4 |
2100 |
Aug 6th 1:39 am
Inaki morao |
dipole moment
|
3 |
810 |
Jul 23rd 6:22 am
Fatemeh |
Plane Wave Density Functional Theory and relativistic effects
|
0 |
523 |
Jul 19th 1:02 pm
Miro ilias |
fconly for spin-spin coupling
|
0 |
590 |
Jul 10th 9:52 am
Ericj |
Raman Intensity String Length
|
1 |
766 |
Jun 14th 4:13 am
Sean |
Screened Range-Separated Hybrid Functional
|
0 |
541 |
May 14th 4:56 am
Leahbd |
ESP module
|
8 |
3788 |
May 14th 12:13 am
Tanghao |
Does NWChem support DFT and CDFT to run in rarallel using OpenMP ?
|
1 |
737 |
May 7th 9:22 am
Edoapra |
Molecular (hyper)polarizability
|
2 |
1342 |
May 4th 5:53 pm
Xiongyan21 |
Grid specification for dummy atoms
|
3 |
2804 |
May 3rd 10:34 pm
Neo |
4c integrals
|
1 |
578 |
Apr 18th 10:38 am
Edoapra |
Units of DPLOT Cube Output
|
1 |
713 |
Mar 30th 9:47 am
Edoapra |
mepgs and MCSCF
|
0 |
623 |
Feb 27th 3:42 am
Tunell |
SO-DFT Property Calculation
|
2 |
777 |
Feb 19th 3:29 am
Sparks |