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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 1873 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 3951 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
Started By : Frank
0 1695 Dec 9th 10:04 am
Frank
sign of the transition moment in the CIS calculation
Started By : Lugodmer
2 2281 Dec 5th 10:44 am
Lugodmer
wB97XD in NWCHEM
Started By : Jahir123
1 2863 Nov 25th 10:03 am
Edoapra
Electronic coupling constant (VAB) for TiO2
Started By : Neodiplomat
0 1866 Nov 23rd 8:13 pm
Neodiplomat
How to generate a RMSD file after CPMD simulation?
Started By : Frank d
0 1075 Nov 21st 10:27 am
Frank d
Singularity in Pulay matrix. Error and Fock matrices removed.
Started By : Aggie2015
3 2371 Nov 20th 6:29 pm
Aggie2015
test
Started By : Nwchemy
0 1020 Nov 17th 8:54 am
Nwchemy
changing rsolv in cosmo does not change solvation energy at all
Started By : Nwchemy
0 1233 Nov 11th 3:04 pm
Nwchemy
Temperature of water in cosmo calculation
Started By : Nwchemy
0 977 Nov 11th 9:02 am
Nwchemy
CCSD(2) keyword
Started By : P99
2 1648 Nov 10th 11:35 pm
P99
single point dft energy calculation gives different energies with and without noscf tag
Started By : Nwchemy
2 1921 Nov 7th 9:36 pm
Nwchemy
Printing MO integrals from MP2?
Started By : Cmjohns6
0 1039 Nov 4th 6:28 pm
Cmjohns6
S^2 values from SO-DFT calculations
Started By : GuidoG
0 1193 Nov 4th 3:08 am
GuidoG
Geometry dependent GIAO NMR calculation error
Started By : Kristaps
3 1730 Nov 4th 2:58 am
Kristaps
choice of basis set for amino acid
Started By : Neo
0 983 Nov 3rd 5:53 am
Neo
diis alternative?
Started By : Nwchemy
0 1337 Nov 1st 6:35 pm
Nwchemy
diis stops after 100 scf runs
Started By : Nwchemy
0 1188 Nov 1st 6:15 pm
Nwchemy
> Plutonium
Started By : P99
0 1439 Oct 22nd 2:16 pm
P99
nbofile
Started By : P99
1 1318 Oct 16th 9:54 am
Rintontin
problem using def2-sv(p) basis
Started By : Mhiranya
2 1807 Oct 14th 9:07 am
Edoapra
optimization fluctuating and running out of cycles
Started By : Jbaltrus
1 1143 Oct 8th 1:37 pm
Jbaltrus
Velocity units geometry
Started By : Ars
0 1105 Oct 6th 10:37 am
Ars
About Patching Nwchem-6.5
Started By : Rintontin
7 1560 Oct 5th 11:06 am
Rafapa
Installation of nwchem 6.3 version
Started By : Uday
4 1363 Oct 2nd 3:50 am
Nisheal
optimization with light atoms
Started By : P99
5 1346 Sep 29th 9:57 pm
P99

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