NWChem functionality

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Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 1103 Dec 14th 2:51 pm
Edoapra

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Updating Python examples:
Started By : Davis68
1 1536 Nov 13th 1:59 pm
Edoapra
Constrained DFT
Started By : Alessandro.chiesa
1 1775 Nov 12th 10:35 am
Edoapra
dispersion correction in plane wave
Started By : Jbaltrus
1 1368 Nov 1st 5:04 pm
Jbaltrus
Vibrational analysis for single atom
Started By : Ivo
2 1982 Nov 1st 3:19 am
Ivo
nwchem external electrostatic field clarifications
Started By : Freephys
0 1784 Oct 24th 11:48 am
Freephys
Basis projection
Started By : Alessandro.chiesa
6 2413 Oct 14th 10:27 am
Edoapra
IRC calculations
Started By : Jbaltrus
4 3622 Oct 3rd 3:07 pm
Jbaltrus
Simple constrained DFT question
Started By : Heischodir
0 1443 Sep 19th 5:37 pm
Heischodir
PSPW partial atoms
Started By : Dave
0 1100 Sep 18th 5:59 pm
Dave
unimolecular and bimolecular rate constant calculations
Started By : Manu nwchem
1 1339 Sep 16th 10:38 am
Edoapra
Difference in requesting LC-PBE0 and LC-wPBEh functionals?
Started By : Heimel
1 2524 Sep 11th 3:40 pm
Niri
Time-limit
Started By : Shahabnaghavi
1 1401 Sep 9th 12:10 pm
Edoapra
cdft & ET on nwchem 6.3
Started By : Sm00469
0 1290 Aug 19th 12:54 pm
Sm00469
Implementation of PBE0 functional in NWCHEM
Started By : Guillaume
5 2975 Aug 19th 12:53 pm
Zork
Verify the expression: C.transpose * S * C = I
Started By : Alexx
6 2445 Aug 12th 1:40 pm
Alexx
incomplete atomic overlap matrix output from "print "overlap" "
Started By : Alexx
0 1531 Aug 8th 5:49 pm
Alexx
Cartesian gaussian functions used in NWChem
Started By : Alexx
1 1645 Jul 25th 9:55 am
Edoapra
Roothaan equation (F*C = S*C*E)
Started By : Alexx
1 2722 Jul 22nd 11:01 am
Edoapra
Cartesian gaussian funcations and pure spherical harmonics
Started By : Wl
1 2438 Jul 22nd 10:57 am
Edoapra
overlap matrix of atomic orbitals
Started By : Alexx
7 4495 Jul 12th 2:34 pm
Alexx
extracting MOs from .movecs file
Started By : Wl
1 3324 Jul 8th 9:04 am
Wl
TDDFT plots
Started By : Himadride
5 3062 Jun 26th 4:03 pm
Himadride
Large numbers of bqs problem
Started By : MHermes
2 1480 Jun 26th 3:55 pm
MHermes
initial orbital guess for MCSCF in NEB calculation
Started By : Vladimir
0 1415 Jun 21st 7:12 pm
Vladimir
pressure in thermo calculations
Started By : Jbaltrus
0 1524 Jun 20th 10:14 pm
Jbaltrus

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