NWChem functionality

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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 3196 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 5290 Dec 14th 2:51 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 1394 Dec 4th 10:30 am
Edoapra
Updating Python examples:
Started By : Davis68
1 1811 Nov 13th 1:59 pm
Edoapra
Constrained DFT
Started By : Alessandro.chiesa
1 2214 Nov 12th 10:35 am
Edoapra
dispersion correction in plane wave
Started By : Jbaltrus
1 1556 Nov 1st 5:04 pm
Jbaltrus
Vibrational analysis for single atom
Started By : Ivo
2 2247 Nov 1st 3:19 am
Ivo
nwchem external electrostatic field clarifications
Started By : Freephys
0 2116 Oct 24th 11:48 am
Freephys
Basis projection
Started By : Alessandro.chiesa
6 2986 Oct 14th 10:27 am
Edoapra
IRC calculations
Started By : Jbaltrus
4 4147 Oct 3rd 3:07 pm
Jbaltrus
Simple constrained DFT question
Started By : Heischodir
0 1691 Sep 19th 5:37 pm
Heischodir
PSPW partial atoms
Started By : Dave
0 1345 Sep 18th 5:59 pm
Dave
unimolecular and bimolecular rate constant calculations
Started By : Manu nwchem
1 1595 Sep 16th 10:38 am
Edoapra
Difference in requesting LC-PBE0 and LC-wPBEh functionals?
Started By : Heimel
1 2964 Sep 11th 3:40 pm
Niri
Time-limit
Started By : Shahabnaghavi
1 1639 Sep 9th 12:10 pm
Edoapra
cdft & ET on nwchem 6.3
Started By : Sm00469
0 1495 Aug 19th 12:54 pm
Sm00469
Implementation of PBE0 functional in NWCHEM
Started By : Guillaume
5 3500 Aug 19th 12:53 pm
Zork
Verify the expression: C.transpose * S * C = I
Started By : Alexx
6 2802 Aug 12th 1:40 pm
Alexx
incomplete atomic overlap matrix output from "print "overlap" "
Started By : Alexx
0 1784 Aug 8th 5:49 pm
Alexx
Cartesian gaussian functions used in NWChem
Started By : Alexx
1 1896 Jul 25th 9:55 am
Edoapra
Roothaan equation (F*C = S*C*E)
Started By : Alexx
1 3007 Jul 22nd 11:01 am
Edoapra
Cartesian gaussian funcations and pure spherical harmonics
Started By : Wl
1 2840 Jul 22nd 10:57 am
Edoapra
overlap matrix of atomic orbitals
Started By : Alexx
7 5071 Jul 12th 2:34 pm
Alexx
extracting MOs from .movecs file
Started By : Wl
1 3794 Jul 8th 9:04 am
Wl
TDDFT plots
Started By : Himadride
5 3404 Jun 26th 4:03 pm
Himadride
Large numbers of bqs problem
Started By : MHermes
2 1694 Jun 26th 3:55 pm
MHermes
initial orbital guess for MCSCF in NEB calculation
Started By : Vladimir
0 1641 Jun 21st 7:12 pm
Vladimir

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