NWChem functionality

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Forum >> NWChem's corner >> NWChem functionality

Announcement's	Replies	Views	Last Action
Bug in Raman code Started By : Sean	0	1919	Feb 2nd 6:45 pm Sean
NWChem 6.6: bug in geometry optimization Started By : Edoapra	0	1992	Jan 28th 2:50 pm Edoapra
Sticky: NWChem 6.6 available for download Started By : Edoapra	0	5501	Oct 20th 4:12 pm Edoapra

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Thread Title	Replies	Views	Last Action
CR-EOMCCSD(T) correction question Started By : Louisgb	1	1382	Jan 8th 10:34 am Karol
EOM-CCSD converged to zero excitation energy Started By : Louisgb	2	1188	Jan 6th 8:58 pm Louisgb
Extracting from NWChem ouput using python Started By : Viktor	0	1098	Dec 27th 10:29 pm Viktor
Testing for stability solutions. Started By : Viktor	0	1009	Dec 25th 3:00 am Viktor
B2PLYP and cgmin Started By : Vincent	3	1520	Dec 10th 4:44 am Vincent
analytic 2nds not ready for Becke-97D XC functionals Started By : Surinder	1	979	Dec 4th 10:30 am Edoapra
Updating Python examples: Started By : Davis68	1	1306	Nov 13th 1:59 pm Edoapra
Constrained DFT Started By : Alessandro.chiesa	1	1557	Nov 12th 10:35 am Edoapra
dispersion correction in plane wave Started By : Jbaltrus	1	1099	Nov 1st 5:04 pm Jbaltrus
Vibrational analysis for single atom Started By : Ivo	2	1700	Nov 1st 3:19 am Ivo
nwchem external electrostatic field clarifications Started By : Freephys	0	1513	Oct 24th 11:48 am Freephys
Basis projection Started By : Alessandro.chiesa	6	1967	Oct 14th 10:27 am Edoapra
IRC calculations Started By : Jbaltrus	4	3121	Oct 3rd 3:07 pm Jbaltrus
Simple constrained DFT question Started By : Heischodir	0	1200	Sep 19th 5:37 pm Heischodir
PSPW partial atoms Started By : Dave	0	882	Sep 18th 5:59 pm Dave
unimolecular and bimolecular rate constant calculations Started By : Manu nwchem	1	1135	Sep 16th 10:38 am Edoapra
Difference in requesting LC-PBE0 and LC-wPBEh functionals? Started By : Heimel	1	2174	Sep 11th 3:40 pm Niri
Time-limit Started By : Shahabnaghavi	1	1211	Sep 9th 12:10 pm Edoapra
cdft & ET on nwchem 6.3 Started By : Sm00469	0	1130	Aug 19th 12:54 pm Sm00469
Implementation of PBE0 functional in NWCHEM Started By : Guillaume	5	2502	Aug 19th 12:53 pm Zork
Verify the expression: C.transpose * S * C = I Started By : Alexx	6	2083	Aug 12th 1:40 pm Alexx
incomplete atomic overlap matrix output from "print "overlap" " Started By : Alexx	0	1333	Aug 8th 5:49 pm Alexx
Cartesian gaussian functions used in NWChem Started By : Alexx	1	1434	Jul 25th 9:55 am Edoapra
Roothaan equation (FC = SC*E) Started By : Alexx	1	2465	Jul 22nd 11:01 am Edoapra
Cartesian gaussian funcations and pure spherical harmonics Started By : Wl	1	2044	Jul 22nd 10:57 am Edoapra

Forum >> NWChem's corner >> NWChem functionality

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