General Topics


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Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
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Edoapra

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Electronic coupling constant (VAB) for TiO2
 0 1965 Nov 23rd 8:13 pm
Neodiplomat
How to generate a RMSD file after CPMD simulation?
 0 1216 Nov 21st 10:27 am
Frank d
Singularity in Pulay matrix. Error and Fock matrices removed.
 3 2603 Nov 20th 6:29 pm
Aggie2015
test
 0 1136 Nov 17th 8:54 am
Nwchemy
changing rsolv in cosmo does not change solvation energy at all
 0 1376 Nov 11th 3:04 pm
Nwchemy
Temperature of water in cosmo calculation
 0 1110 Nov 11th 9:02 am
Nwchemy
CCSD(2) keyword
 2 1893 Nov 10th 11:35 pm
P99
single point dft energy calculation gives different energies with and without noscf tag
 2 2243 Nov 7th 9:36 pm
Nwchemy
Printing MO integrals from MP2?
 0 1152 Nov 4th 6:28 pm
Cmjohns6
S^2 values from SO-DFT calculations
 0 1324 Nov 4th 3:08 am
GuidoG
Geometry dependent GIAO NMR calculation error
 3 1944 Nov 4th 2:58 am
Kristaps
choice of basis set for amino acid
 0 1108 Nov 3rd 5:53 am
Neo
diis alternative?
 0 1461 Nov 1st 6:35 pm
Nwchemy
diis stops after 100 scf runs
 0 1325 Nov 1st 6:15 pm
Nwchemy
> Plutonium
 0 1543 Oct 22nd 2:16 pm
P99
nbofile
 1 1493 Oct 16th 9:54 am
Rintontin
problem using def2-sv(p) basis
 2 2041 Oct 14th 9:07 am
Edoapra
optimization fluctuating and running out of cycles
 1 1257 Oct 8th 1:37 pm
Jbaltrus
Velocity units geometry
 0 1228 Oct 6th 10:37 am
Ars
About Patching Nwchem-6.5
 7 1759 Oct 5th 11:06 am
Rafapa
Installation of nwchem 6.3 version
 4 1480 Oct 2nd 3:50 am
Nisheal
optimization with light atoms
 5 1549 Sep 29th 9:57 pm
P99
Handling of space groups
 2 1616 Sep 27th 9:48 am
P99
SCS-CCSD optimization
 1 1766 Sep 25th 1:40 pm
Edoapra
Problem with CCSDT(2)_Q
 8 2393 Sep 23rd 1:07 am
P99

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