General Topics

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
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Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
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Edoapra

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How to generate a RMSD file after CPMD simulation?
0 1286 Nov 21st 10:27 am
Frank d
Singularity in Pulay matrix. Error and Fock matrices removed.
3 2690 Nov 20th 6:29 pm
Aggie2015
test
0 1206 Nov 17th 8:54 am
Nwchemy
changing rsolv in cosmo does not change solvation energy at all
0 1447 Nov 11th 3:04 pm
Nwchemy
Temperature of water in cosmo calculation
0 1175 Nov 11th 9:02 am
Nwchemy
CCSD(2) keyword
2 1990 Nov 10th 11:35 pm
P99
single point dft energy calculation gives different energies with and without noscf tag
2 2337 Nov 7th 9:36 pm
Nwchemy
Printing MO integrals from MP2?
0 1222 Nov 4th 6:28 pm
Cmjohns6
S^2 values from SO-DFT calculations
0 1387 Nov 4th 3:08 am
GuidoG
Geometry dependent GIAO NMR calculation error
3 2014 Nov 4th 2:58 am
Kristaps
choice of basis set for amino acid
0 1164 Nov 3rd 5:53 am
Neo
diis alternative?
0 1514 Nov 1st 6:35 pm
Nwchemy
diis stops after 100 scf runs
0 1382 Nov 1st 6:15 pm
Nwchemy
> Plutonium
0 1599 Oct 22nd 2:16 pm
P99
nbofile
1 1583 Oct 16th 9:54 am
Rintontin
problem using def2-sv(p) basis
2 2151 Oct 14th 9:07 am
Edoapra
optimization fluctuating and running out of cycles
1 1323 Oct 8th 1:37 pm
Jbaltrus
Velocity units geometry
0 1297 Oct 6th 10:37 am
Ars
About Patching Nwchem-6.5
7 1814 Oct 5th 11:06 am
Rafapa
Installation of nwchem 6.3 version
4 1536 Oct 2nd 3:50 am
Nisheal
optimization with light atoms
5 1632 Sep 29th 9:57 pm
P99
Handling of space groups
2 1698 Sep 27th 9:48 am
P99
SCS-CCSD optimization
1 1860 Sep 25th 1:40 pm
Edoapra
Problem with CCSDT(2)_Q
8 2474 Sep 23rd 1:07 am
P99
MO analysis
0 1512 Sep 21st 1:08 pm
Extremis
SO-DFT stability
5 1783 Sep 19th 3:27 pm
Yjiao03

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