NWChem functionality

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Topics related to current and future functionality of NWChem
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Announcement's Replies Views Last Action
Bug in Raman code
Started By : Sean
0 1910 Feb 2nd 6:45 pm
Sean
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
0 1977 Jan 28th 2:50 pm
Edoapra
Sticky: NWChem 6.6 available for download
Started By : Edoapra
0 5485 Oct 20th 4:12 pm
Edoapra

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Thread Title Replies Views Last Action
EOM-CCSD converged to zero excitation energy
Started By : Louisgb
2 1187 Jan 6th 8:58 pm
Louisgb
Extracting from NWChem ouput using python
Started By : Viktor
0 1095 Dec 27th 10:29 pm
Viktor
Testing for stability solutions.
Started By : Viktor
0 1008 Dec 25th 3:00 am
Viktor
B2PLYP and cgmin
Started By : Vincent
3 1519 Dec 10th 4:44 am
Vincent
analytic 2nds not ready for Becke-97D XC functionals
Started By : Surinder
1 977 Dec 4th 10:30 am
Edoapra
Updating Python examples:
Started By : Davis68
1 1303 Nov 13th 1:59 pm
Edoapra
Constrained DFT
Started By : Alessandro.chiesa
1 1552 Nov 12th 10:35 am
Edoapra
dispersion correction in plane wave
Started By : Jbaltrus
1 1098 Nov 1st 5:04 pm
Jbaltrus
Vibrational analysis for single atom
Started By : Ivo
2 1699 Nov 1st 3:19 am
Ivo
nwchem external electrostatic field clarifications
Started By : Freephys
0 1509 Oct 24th 11:48 am
Freephys
Basis projection
Started By : Alessandro.chiesa
6 1963 Oct 14th 10:27 am
Edoapra
IRC calculations
Started By : Jbaltrus
4 3113 Oct 3rd 3:07 pm
Jbaltrus
Simple constrained DFT question
Started By : Heischodir
0 1199 Sep 19th 5:37 pm
Heischodir
PSPW partial atoms
Started By : Dave
0 881 Sep 18th 5:59 pm
Dave
unimolecular and bimolecular rate constant calculations
Started By : Manu nwchem
1 1133 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 1209 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 2498 Aug 19th 12:53 pm
Zork
Verify the expression: C.transpose * S * C = I
Started By : Alexx
6 2082 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 1433 Jul 25th 9:55 am
Edoapra
Roothaan equation (F*C = S*C*E)
Started By : Alexx
1 2463 Jul 22nd 11:01 am
Edoapra
Cartesian gaussian funcations and pure spherical harmonics
Started By : Wl
1 2041 Jul 22nd 10:57 am
Edoapra
overlap matrix of atomic orbitals
Started By : Alexx
7 3765 Jul 12th 2:34 pm
Alexx

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