| Thread Title |
Replies |
Views |
Last Action |
geometry change between input and output as cube file using dplot
|
5 |
430 |
Mar 1st 11:14 pm
Braunm |
What is the keyword in NWCHEM to calculate reorganization energies
|
4 |
841 |
Feb 8th 10:19 pm
Xiongyan21 |
M06-L with Grimme DFT-D3 in NWPW?
|
0 |
590 |
Jan 17th 2:45 pm
Mdsimulationgroup |
using dft Frequencies outpup to prepare ligand parameters for MD
|
0 |
364 |
Dec 25th 3:58 am
LarryVir |
Spring angle/dihedral in QM/MM calculation
|
0 |
593 |
Dec 2nd 12:06 pm
Polyakoviv |
SR wPBE functional
|
2 |
724 |
Nov 30th 11:33 am
G123 |
PSPW Car-Parrinello Recentering Starting Geometery
|
0 |
545 |
Nov 22nd 5:09 pm
Mdsimulationgroup |
NEB Calculations in NWChem
|
1 |
740 |
Nov 22nd 3:51 am
Ohlincha |
ecce.out only contains guess energy levels
|
1 |
636 |
Nov 22nd 3:42 am
Ohlincha |
NWPW Lattice Units?
|
4 |
627 |
Nov 20th 1:31 pm
Bylaska |
PBE+CCSD calculation_memory problem
|
3 |
842 |
Oct 9th 11:26 am
Edoapra |
COSMO directive failing in NWChem Revision 29289
|
3 |
1665 |
Sep 14th 7:30 pm
Xiongyan21 |
cam-b3lyp with Grimme's D3 dispersion
|
0 |
738 |
Sep 1st 2:08 pm
Mdsimulationgroup |
Energy decomposition analysis
|
0 |
1428 |
Aug 23rd 5:55 am
Ohlincha |
Error!
|
0 |
694 |
Aug 14th 12:25 am
Fatemeh |
e-density
|
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
|
0 |
574 |
Jul 19th 1:02 pm
Miro ilias |
fconly for spin-spin coupling
|
0 |
647 |
Jul 10th 9:52 am
Ericj |
Raman Intensity String Length
|
1 |
856 |
Jun 14th 4:13 am
Sean |
Screened Range-Separated Hybrid Functional
|
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 |