| Thread Title |
Replies |
Views |
Last Action |
How to generate a RMSD file after CPMD simulation?
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0 |
1216 |
Nov 21st 10:27 am
Frank d |
Singularity in Pulay matrix. Error and Fock matrices removed.
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3 |
2603 |
Nov 20th 6:29 pm
Aggie2015 |
test
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0 |
1136 |
Nov 17th 8:54 am
Nwchemy |
changing rsolv in cosmo does not change solvation energy at all
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0 |
1376 |
Nov 11th 3:04 pm
Nwchemy |
Temperature of water in cosmo calculation
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0 |
1110 |
Nov 11th 9:02 am
Nwchemy |
CCSD(2) keyword
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2 |
1891 |
Nov 10th 11:35 pm
P99 |
single point dft energy calculation gives different energies with and without noscf tag
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2 |
2243 |
Nov 7th 9:36 pm
Nwchemy |
Printing MO integrals from MP2?
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0 |
1152 |
Nov 4th 6:28 pm
Cmjohns6 |
S^2 values from SO-DFT calculations
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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
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0 |
1108 |
Nov 3rd 5:53 am
Neo |
diis alternative?
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0 |
1461 |
Nov 1st 6:35 pm
Nwchemy |
diis stops after 100 scf runs
|
0 |
1325 |
Nov 1st 6:15 pm
Nwchemy |
> Plutonium
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0 |
1541 |
Oct 22nd 2:16 pm
P99 |
nbofile
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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
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1 |
1257 |
Oct 8th 1:37 pm
Jbaltrus |
Velocity units geometry
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0 |
1228 |
Oct 6th 10:37 am
Ars |
About Patching Nwchem-6.5
|
7 |
1758 |
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 |
1547 |
Sep 29th 9:57 pm
P99 |
Handling of space groups
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2 |
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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8 |
2391 |
Sep 23rd 1:07 am
P99 |
MO analysis
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0 |
1451 |
Sep 21st 1:08 pm
Extremis |