| Thread Title |
Replies |
Views |
Last Action |
SCF convergence problems
|
2 |
1054 |
Feb 21st 4:29 pm
Edoapra |
esp ABS deviation %
|
0 |
592 |
Feb 16th 12:31 am
P99 |
QA/doqmtests.mpi failures
|
2 |
766 |
Feb 8th 2:42 am
Jasno |
instruction for carrying out UHF calculations of H2 molecule
|
2 |
1087 |
Jan 30th 9:23 pm
Ypwang |
BSSE energy negative value
|
3 |
935 |
Jan 26th 10:33 am
Edoapra |
Apparent bug in Hartree-Fock energies for selected cases with diffuse basis sets
|
2 |
885 |
Jan 23rd 4:03 am
Ctu |
ga_print
|
2 |
831 |
Jan 23rd 2:04 am
Jacques D |
oscillator strength for EOM-CC
|
1 |
927 |
Dec 23rd 2:29 am
Michaelm |
write-failed error on large systems
|
3 |
990 |
Dec 21st 3:45 pm
Samarjeet |
Regarding generation of output file
|
1 |
680 |
Dec 18th 8:53 am
Samarjeet |
COSMO-SMD optimization of large systems
|
0 |
761 |
Dec 18th 8:07 am
Samarjeet |
NWChem 6.6-27746 error with aug-cc-pvdz but not with 6-31g
|
9 |
1203 |
Dec 13th 2:15 pm
Twotoneblue |
Third release candidate for NWChem 6.8 available
|
7 |
3058 |
Dec 3rd 4:06 pm
Edoapra |
NWChem 6.6 -segmentation fault
|
0 |
900 |
Nov 29th 11:10 pm
Akrish |
TAMD
|
0 |
784 |
Nov 12th 3:47 am
Silvio |
cvr_scaling bug in zcoord
|
1 |
860 |
Nov 6th 1:18 pm
Edoapra |
Use RT-TDDFT to Explore Phosphorescence
|
2 |
1180 |
Nov 2nd 4:42 am
Sean |
Long range Hartree fock.
|
0 |
699 |
Oct 7th 11:00 am
Bikash Patra |
meta-gga tddft
|
1 |
699 |
Sep 28th 10:42 am
Subrata.jana |
TD-DFT excitation energies of neutral molecules
|
0 |
926 |
Sep 27th 8:07 am
Orestis |
Reading charge density
|
2 |
972 |
Sep 12th 9:05 am
Bikash |
input file for iodine compounds
|
1 |
1063 |
Sep 1st 8:18 am
Manu nwchem |
Error message in "dft 3cincor", revisited
|
4 |
988 |
Aug 11th 1:05 pm
Gerardo |
When will new version of NWCHEM be released?
|
1 |
1163 |
Jul 14th 7:13 pm
Xiongyan21 |
how to get band gap in eV
|
0 |
850 |
Jul 7th 9:37 pm
Subrata.jana |