General Topics

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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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Thread Title Replies Views Last Action
Incomplete output of One- and Two-particle density matrices in MCSCF calculation
0 1871 Dec 9th 10:04 am
Frank
sign of the transition moment in the CIS calculation
2 2463 Dec 5th 10:44 am
Lugodmer
wB97XD in NWCHEM
1 3162 Nov 25th 10:03 am
Edoapra
Electronic coupling constant (VAB) for TiO2
0 2023 Nov 23rd 8:13 pm
Neodiplomat
How to generate a RMSD file after CPMD simulation?
0 1285 Nov 21st 10:27 am
Frank d
Singularity in Pulay matrix. Error and Fock matrices removed.
3 2689 Nov 20th 6:29 pm
Aggie2015
test
0 1205 Nov 17th 8:54 am
Nwchemy
changing rsolv in cosmo does not change solvation energy at all
0 1446 Nov 11th 3:04 pm
Nwchemy
Temperature of water in cosmo calculation
0 1174 Nov 11th 9:02 am
Nwchemy
CCSD(2) keyword
2 1989 Nov 10th 11:35 pm
P99
single point dft energy calculation gives different energies with and without noscf tag
2 2336 Nov 7th 9:36 pm
Nwchemy
Printing MO integrals from MP2?
0 1221 Nov 4th 6:28 pm
Cmjohns6
S^2 values from SO-DFT calculations
0 1386 Nov 4th 3:08 am
GuidoG
Geometry dependent GIAO NMR calculation error
3 2013 Nov 4th 2:58 am
Kristaps
choice of basis set for amino acid
0 1163 Nov 3rd 5:53 am
Neo
diis alternative?
0 1513 Nov 1st 6:35 pm
Nwchemy
diis stops after 100 scf runs
0 1381 Nov 1st 6:15 pm
Nwchemy
> Plutonium
0 1598 Oct 22nd 2:16 pm
P99
nbofile
1 1582 Oct 16th 9:54 am
Rintontin
problem using def2-sv(p) basis
2 2150 Oct 14th 9:07 am
Edoapra
optimization fluctuating and running out of cycles
1 1322 Oct 8th 1:37 pm
Jbaltrus
Velocity units geometry
0 1296 Oct 6th 10:37 am
Ars
About Patching Nwchem-6.5
7 1813 Oct 5th 11:06 am
Rafapa
Installation of nwchem 6.3 version
4 1535 Oct 2nd 3:50 am
Nisheal
optimization with light atoms
5 1631 Sep 29th 9:57 pm
P99
Handling of space groups
2 1697 Sep 27th 9:48 am
P99

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