NWChem functionality

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
Started By : Edoapra 		0 1696 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
Started By : Edoapra 		0 13611 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Mixed Plane Wave and GTO basis sets
Started By : Kressworks foundation 		1 1963 Jan 21st 6:35 pm
Edoapra
interface to external programs: casino
Started By : Fulvio.ciriaco 		0 2481 Jan 17th 5:00 am
Fulvio.ciriaco
CR-EOMCCSD(T) correction question
Started By : Louisgb 		1 2048 Jan 8th 10:34 am
Karol
EOM-CCSD converged to zero excitation energy
Started By : Louisgb 		2 1751 Jan 6th 8:58 pm
Louisgb
Extracting from NWChem ouput using python
Started By : Viktor 		0 1502 Dec 27th 10:29 pm
Viktor
Testing for stability solutions.
Started By : Viktor 		0 1569 Dec 25th 3:00 am
Viktor
B2PLYP and cgmin
Started By : Vincent 		3 2386 Dec 10th 4:44 am
Vincent
analytic 2nds not ready for Becke-97D XC functionals
Started By : Surinder 		1 1603 Dec 4th 10:30 am
Edoapra
Updating Python examples:
Started By : Davis68 		1 2072 Nov 13th 1:59 pm
Edoapra
Constrained DFT
Started By : Alessandro.chiesa 		1 2580 Nov 12th 10:35 am
Edoapra
dispersion correction in plane wave
Started By : Jbaltrus 		1 1740 Nov 1st 5:04 pm
Jbaltrus
Vibrational analysis for single atom
Started By : Ivo 		2 2462 Nov 1st 3:19 am
Ivo
nwchem external electrostatic field clarifications
Started By : Freephys 		0 2337 Oct 24th 11:48 am
Freephys
Basis projection
Started By : Alessandro.chiesa 		6 3387 Oct 14th 10:27 am
Edoapra
IRC calculations
Started By : Jbaltrus 		4 4477 Oct 3rd 3:07 pm
Jbaltrus
Simple constrained DFT question
Started By : Heischodir 		0 1916 Sep 19th 5:37 pm
Heischodir
PSPW partial atoms
Started By : Dave 		0 1534 Sep 18th 5:59 pm
Dave
unimolecular and bimolecular rate constant calculations
Started By : Manu nwchem 		1 1796 Sep 16th 10:38 am
Edoapra
Time-limit
Started By : Shahabnaghavi 		1 1870 Sep 9th 12:10 pm
Edoapra
cdft & ET on nwchem 6.3
Started By : Sm00469 		0 1736 Aug 19th 12:54 pm
Sm00469
Implementation of PBE0 functional in NWCHEM
Started By : Guillaume 		5 3946 Aug 19th 12:53 pm
Zork
Verify the expression: C.transpose * S * C = I
Started By : Alexx 		6 3030 Aug 12th 1:40 pm
Alexx
incomplete atomic overlap matrix output from "print "overlap" "
Started By : Alexx 		0 2007 Aug 8th 5:49 pm
Alexx
Cartesian gaussian functions used in NWChem
Started By : Alexx 		1 2089 Jul 25th 9:55 am
Edoapra
Roothaan equation (F*C = S*C*E)
Started By : Alexx 		1 3262 Jul 22nd 11:01 am
Edoapra

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