NWChem functionality

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
 0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
 0 13620 Dec 14th 2:51 pm
Edoapra

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EOM-CCSD converged to zero excitation energy
 2 1763 Jan 6th 8:58 pm
Louisgb
Extracting from NWChem ouput using python
 0 1514 Dec 27th 10:29 pm
Viktor
Testing for stability solutions.
 0 1581 Dec 25th 3:00 am
Viktor
B2PLYP and cgmin
 3 2399 Dec 10th 4:44 am
Vincent
analytic 2nds not ready for Becke-97D XC functionals
 1 1616 Dec 4th 10:30 am
Edoapra
Updating Python examples:
 1 2084 Nov 13th 1:59 pm
Edoapra
Constrained DFT
 1 2593 Nov 12th 10:35 am
Edoapra
dispersion correction in plane wave
 1 1753 Nov 1st 5:04 pm
Jbaltrus
Vibrational analysis for single atom
 2 2474 Nov 1st 3:19 am
Ivo
nwchem external electrostatic field clarifications
 0 2349 Oct 24th 11:48 am
Freephys
Basis projection
 6 3400 Oct 14th 10:27 am
Edoapra
IRC calculations
 4 4489 Oct 3rd 3:07 pm
Jbaltrus
Simple constrained DFT question
 0 1929 Sep 19th 5:37 pm
Heischodir
PSPW partial atoms
 0 1548 Sep 18th 5:59 pm
Dave
unimolecular and bimolecular rate constant calculations
 1 1808 Sep 16th 10:38 am
Edoapra
Time-limit
 1 1882 Sep 9th 12:10 pm
Edoapra
cdft & ET on nwchem 6.3
 0 1748 Aug 19th 12:54 pm
Sm00469
Implementation of PBE0 functional in NWCHEM
 5 3959 Aug 19th 12:53 pm
Zork
Verify the expression: C.transpose * S * C = I
 6 3042 Aug 12th 1:40 pm
Alexx
incomplete atomic overlap matrix output from "print "overlap" "
 0 2020 Aug 8th 5:49 pm
Alexx
Cartesian gaussian functions used in NWChem
 1 2102 Jul 25th 9:55 am
Edoapra
Roothaan equation (F*C = S*C*E)
 1 3276 Jul 22nd 11:01 am
Edoapra
Cartesian gaussian funcations and pure spherical harmonics
 1 3144 Jul 22nd 10:57 am
Edoapra
overlap matrix of atomic orbitals
 7 5744 Jul 12th 2:34 pm
Alexx
extracting MOs from .movecs file
 1 4183 Jul 8th 9:04 am
Wl
TDDFT plots
 5 3773 Jun 26th 4:03 pm
Himadride

Forum >> NWChem's corner >> NWChem functionality
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