NWChem functionality

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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

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Thread Title	Replies	Views	Last Action
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
Grid specification for dummy atoms	3	2882	May 3rd 10:34 pm Neo

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