| Thread Title |
Replies |
Views |
Last Action |
atomic C does not converge with nolevelshifting
|
3 |
1998 |
Dec 10th 12:31 pm
Edoapra |
MBPT4 = MP4
|
2 |
2927 |
Dec 10th 9:38 am
Jhammond |
How to do BCCD(T) computation in NWChem?
|
8 |
2615 |
Dec 10th 8:49 am
Jhammond |
Incomplete output of One- and Two-particle density matrices in MCSCF calculation
|
0 |
1872 |
Dec 9th 10:04 am
Frank |
sign of the transition moment in the CIS calculation
|
2 |
2464 |
Dec 5th 10:44 am
Lugodmer |
wB97XD in NWCHEM
|
1 |
3163 |
Nov 25th 10:03 am
Edoapra |
Electronic coupling constant (VAB) for TiO2
|
0 |
2024 |
Nov 23rd 8:13 pm
Neodiplomat |
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 |