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

Thread Title	Replies	Views	Last Action
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
Units of DPLOT Cube Output	1	797	Mar 30th 9:47 am Edoapra
mepgs and MCSCF	0	695	Feb 27th 3:42 am Tunell
SO-DFT Property Calculation	2	878	Feb 19th 3:29 am Sparks
Molekel and Nwchem Ouput	5	3600	Feb 7th 10:53 am Edoapra
Raman plot point number	6	1108	Feb 1st 10:41 am Edoapra
M06-2x and DISP v.4	3	1099	Dec 4th 1:40 pm Edoapra
Temperature Accelerated Molecular Dynamics	0	687	Nov 10th 10:32 pm Silvio
Relativistic spin-spin couplings	1	894	Nov 2nd 1:53 pm Niri
cvr_scaling and torsional angle	0	701	Oct 27th 7:30 pm Sandile5

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