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
bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 4725 Jun 7th 3:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 6817 Dec 14th 1:51 pm
Edoapra

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Thread Title Replies Views Last Action
analytic 2nds not ready for Becke-97D XC functionals
Started By : Surinder
1 1441 Dec 4th 9:30 am
Edoapra
Updating Python examples:
Started By : Davis68
1 1866 Nov 13th 12:59 pm
Edoapra
Constrained DFT
Started By : Alessandro.chiesa
1 2297 Nov 12th 9:35 am
Edoapra
dispersion correction in plane wave
Started By : Jbaltrus
1 1600 Nov 1st 4:04 pm
Jbaltrus
Vibrational analysis for single atom
Started By : Ivo
2 2291 Nov 1st 2:19 am
Ivo
nwchem external electrostatic field clarifications
Started By : Freephys
0 2166 Oct 24th 10:48 am
Freephys
Basis projection
Started By : Alessandro.chiesa
6 3071 Oct 14th 9:27 am
Edoapra
IRC calculations
Started By : Jbaltrus
4 4225 Oct 3rd 2:07 pm
Jbaltrus
Simple constrained DFT question
Started By : Heischodir
0 1733 Sep 19th 4:37 pm
Heischodir
PSPW partial atoms
Started By : Dave
0 1387 Sep 18th 4:59 pm
Dave
unimolecular and bimolecular rate constant calculations
Started By : Manu nwchem
1 1636 Sep 16th 9:38 am
Edoapra
Difference in requesting LC-PBE0 and LC-wPBEh functionals?
Started By : Heimel
1 3032 Sep 11th 2:40 pm
Niri
Time-limit
Started By : Shahabnaghavi
1 1694 Sep 9th 11:10 am
Edoapra
cdft & ET on nwchem 6.3
Started By : Sm00469
0 1534 Aug 19th 11:54 am
Sm00469
Implementation of PBE0 functional in NWCHEM
Started By : Guillaume
5 3580 Aug 19th 11:53 am
Zork
Verify the expression: C.transpose * S * C = I
Started By : Alexx
6 2866 Aug 12th 12:40 pm
Alexx
incomplete atomic overlap matrix output from "print "overlap" "
Started By : Alexx
0 1825 Aug 8th 4:49 pm
Alexx
Cartesian gaussian functions used in NWChem
Started By : Alexx
1 1941 Jul 25th 8:55 am
Edoapra
Roothaan equation (F*C = S*C*E)
Started By : Alexx
1 3056 Jul 22nd 10:01 am
Edoapra
Cartesian gaussian funcations and pure spherical harmonics
Started By : Wl
1 2889 Jul 22nd 9:57 am
Edoapra
overlap matrix of atomic orbitals
Started By : Alexx
7 5201 Jul 12th 1:34 pm
Alexx
extracting MOs from .movecs file
Started By : Wl
1 3882 Jul 8th 8:04 am
Wl
TDDFT plots
Started By : Himadride
5 3489 Jun 26th 3:03 pm
Himadride
Large numbers of bqs problem
Started By : MHermes
2 1735 Jun 26th 2:55 pm
MHermes
initial orbital guess for MCSCF in NEB calculation
Started By : Vladimir
0 1678 Jun 21st 6:12 pm
Vladimir
pressure in thermo calculations
Started By : Jbaltrus
0 1815 Jun 20th 9:14 pm
Jbaltrus

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