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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
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Jun 7th 4:53 pm
Edoapra
Locked Sticky:
NWChem 7.0.0 available for dowload
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Dec 14th 2:51 pm
Edoapra
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How to generate a RMSD file after CPMD simulation?
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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
1891
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?
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1152
Nov 4th 6:28 pm
Cmjohns6
S^2 values from SO-DFT calculations
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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
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1108
Nov 3rd 5:53 am
Neo
diis alternative?
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1461
Nov 1st 6:35 pm
Nwchemy
diis stops after 100 scf runs
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1325
Nov 1st 6:15 pm
Nwchemy
> Plutonium
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1541
Oct 22nd 2:16 pm
P99
nbofile
1
1491
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
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1228
Oct 6th 10:37 am
Ars
About Patching Nwchem-6.5
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1758
Oct 5th 11:06 am
Rafapa
Installation of nwchem 6.3 version
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1480
Oct 2nd 3:50 am
Nisheal
optimization with light atoms
5
1547
Sep 29th 9:57 pm
P99
Handling of space groups
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1614
Sep 27th 9:48 am
P99
SCS-CCSD optimization
1
1764
Sep 25th 1:40 pm
Edoapra
Problem with CCSDT(2)_Q
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2391
Sep 23rd 1:07 am
P99
MO analysis
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1451
Sep 21st 1:08 pm
Extremis
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