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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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
Large numbers of bqs problem
2 1861 Jun 26th 3:55 pm
MHermes
initial orbital guess for MCSCF in NEB calculation
0 1833 Jun 21st 7:12 pm
Vladimir
pressure in thermo calculations
0 1992 Jun 20th 10:14 pm
Jbaltrus
Plot atomic orbitals
2 2301 Jun 7th 1:31 am
Alessandro.chiesa
Spherical vs cartesian basis sets
2 6528 Jun 7th 12:08 am
Jhammond
A question about MP2 energy gradient
2 2597 Jun 7th 12:03 am
Jhammond
OLYP method
1 2032 Jun 3rd 6:08 pm
Edoapra
Is there an RTDB call to get the coordinates from the input file?
0 1757 Jun 2nd 2:59 pm
WillEverett
BAND GAP
0 1930 Jun 2nd 1:38 pm
Alfcanova
DFT-D3 (vdW 3) Question
3 3702 May 30th 12:39 pm
Bert

Forum >> NWChem's corner >> NWChem functionality
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