NWChem functionality

Announcement's Replies Views Last Action
Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

Jump to page 1Prev 252345678Next 25Last
Thread Title Replies Views Last Action
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
Grid specification for dummy atoms
3 2882 May 3rd 10:34 pm
Neo
4c integrals
1 637 Apr 18th 10:38 am
Edoapra

Forum >> NWChem's corner >> NWChem functionality
Jump to page 1Prev 252345678Next 25Last