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
Energy component in DFT functionals	2	1653	Feb 19th 1:07 am Kmh603
Estimation of Nuclear Overhauser Effect Limit	0	1755	Feb 16th 3:35 pm Hhg
natural orbitals	5	3422	Feb 11th 7:13 am Mark
Torsion Angle	0	1594	Feb 11th 1:38 am Mark
Analytical Excited-State Gradients in Latest Build?	1	1618	Feb 10th 10:30 am Niri
Constrained DFT (CDFT) with plane wave?	1	2134	Feb 5th 11:35 am Huub
DPlot output	0	1652	Feb 3rd 3:54 pm Perkinsj
C to Fortran via RTDB	0	1838	Jan 28th 4:41 pm WillEverett
polarizability calculation in nwchem	1	1831	Jan 24th 6:20 pm Edoapra
Multiple constained DFT	0	1680	Jan 24th 1:46 am Rui
Mixed Plane Wave and GTO basis sets	1	1975	Jan 21st 6:35 pm Edoapra
interface to external programs: casino	0	2493	Jan 17th 5:00 am Fulvio.ciriaco
CR-EOMCCSD(T) correction question	1	2060	Jan 8th 10:34 am Karol
EOM-CCSD converged to zero excitation energy	2	1763	Jan 6th 8:58 pm Louisgb
Extracting from NWChem ouput using python	0	1514	Dec 27th 10:29 pm Viktor
Testing for stability solutions.	0	1581	Dec 25th 3:00 am Viktor
B2PLYP and cgmin	3	2399	Dec 10th 4:44 am Vincent
analytic 2nds not ready for Becke-97D XC functionals	1	1616	Dec 4th 10:30 am Edoapra
Updating Python examples:	1	2084	Nov 13th 1:59 pm Edoapra
Constrained DFT	1	2593	Nov 12th 10:35 am Edoapra
dispersion correction in plane wave	1	1753	Nov 1st 5:04 pm Jbaltrus
Vibrational analysis for single atom	2	2474	Nov 1st 3:19 am Ivo
nwchem external electrostatic field clarifications	0	2349	Oct 24th 11:48 am Freephys
Basis projection	6	3400	Oct 14th 10:27 am Edoapra
IRC calculations	4	4489	Oct 3rd 3:07 pm Jbaltrus

Forum >> NWChem's corner >> NWChem functionality

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