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

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Thread Title	Replies	Views	Last Action
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
Excited States State Dipole Moment with TD-DFT	7	3363	Oct 26th 6:36 am P.partovi
alpha, beta and omega in LC-wPBEh functional	0	710	Oct 18th 12:25 pm Sthomas
Feature request: write entropy to RTDB	2	1025	Aug 9th 7:43 pm Drhaney
VSCF - cubic and quartic anharmonicities	2	851	Jul 24th 5:39 am Nicole
uniform background charge in plane-wave calculations?	0	1016	May 23rd 10:52 am Kwaldner
Is it possible to calculate excited state of molecule by using Constrained TD-DFT ?	0	957	May 2nd 8:08 am Rangsiman
NBOFILE with CCSD(T)	0	910	Mar 7th 7:01 pm Dudektria
Problem with optimization	3	2642	Mar 3rd 5:55 am Dudektria
problem with initial_path in neb calculation	2	1607	Feb 13th 5:31 am Dudektria
Problem in modifying the subroutine	13	3293	Feb 11th 10:29 pm Toshiharu Higuchi
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2	23	11422	Feb 2nd 8:59 am Xiongyan21
Processing tools for Gaussian AIMD	3	1567	Feb 1st 7:02 am Sean
Question about calculate transition electric field	4	1218	Jan 22nd 12:47 am Niri

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