| Thread Title |
Replies |
Views |
Last Action |
esp ABS deviation %
|
0 |
594 |
Feb 16th 12:31 am
P99 |
QA/doqmtests.mpi failures
|
2 |
768 |
Feb 8th 2:42 am
Jasno |
instruction for carrying out UHF calculations of H2 molecule
|
2 |
1088 |
Jan 30th 9:23 pm
Ypwang |
BSSE energy negative value
|
3 |
937 |
Jan 26th 10:33 am
Edoapra |
Apparent bug in Hartree-Fock energies for selected cases with diffuse basis sets
|
2 |
887 |
Jan 23rd 4:03 am
Ctu |
ga_print
|
2 |
833 |
Jan 23rd 2:04 am
Jacques D |
oscillator strength for EOM-CC
|
1 |
928 |
Dec 23rd 2:29 am
Michaelm |
write-failed error on large systems
|
3 |
992 |
Dec 21st 3:45 pm
Samarjeet |
Regarding generation of output file
|
1 |
681 |
Dec 18th 8:53 am
Samarjeet |
COSMO-SMD optimization of large systems
|
0 |
763 |
Dec 18th 8:07 am
Samarjeet |
NWChem 6.6-27746 error with aug-cc-pvdz but not with 6-31g
|
9 |
1204 |
Dec 13th 2:15 pm
Twotoneblue |
Third release candidate for NWChem 6.8 available
|
7 |
3060 |
Dec 3rd 4:06 pm
Edoapra |
NWChem 6.6 -segmentation fault
|
0 |
902 |
Nov 29th 11:10 pm
Akrish |
TAMD
|
0 |
786 |
Nov 12th 3:47 am
Silvio |
cvr_scaling bug in zcoord
|
1 |
862 |
Nov 6th 1:18 pm
Edoapra |
Use RT-TDDFT to Explore Phosphorescence
|
2 |
1182 |
Nov 2nd 4:42 am
Sean |
Long range Hartree fock.
|
0 |
700 |
Oct 7th 11:00 am
Bikash Patra |
meta-gga tddft
|
1 |
700 |
Sep 28th 10:42 am
Subrata.jana |
TD-DFT excitation energies of neutral molecules
|
0 |
928 |
Sep 27th 8:07 am
Orestis |
Reading charge density
|
2 |
974 |
Sep 12th 9:05 am
Bikash |
input file for iodine compounds
|
1 |
1065 |
Sep 1st 8:18 am
Manu nwchem |
Error message in "dft 3cincor", revisited
|
4 |
989 |
Aug 11th 1:05 pm
Gerardo |
When will new version of NWCHEM be released?
|
1 |
1165 |
Jul 14th 7:13 pm
Xiongyan21 |
how to get band gap in eV
|
0 |
852 |
Jul 7th 9:37 pm
Subrata.jana |
Regarding Calculation of Lennard-Jones potentials and Bond/Angle/Dihedral force constant in NWCHEM
|
0 |
838 |
Jun 26th 2:58 pm
Dasdevashishdas |