| Thread Title |
Replies |
Views |
Last Action |
DFT benchmark
|
0 |
816 |
Apr 3rd 3:35 am
Marcof |
SODFT collinear or non-collinear xc contribution?
|
2 |
829 |
Mar 21st 2:47 am
Jacques D |
Oscillating energy in DFT; system does not converge
|
0 |
1045 |
Mar 8th 1:19 am
Ankit |
RI-MP2 tutorial
|
0 |
807 |
Feb 28th 10:50 pm
P99 |
Number of electrons from Molden
|
8 |
1265 |
Feb 24th 5:47 am
Bikash |
SCF convergence problems
|
2 |
1210 |
Feb 21st 4:29 pm
Edoapra |
esp ABS deviation %
|
0 |
641 |
Feb 16th 12:31 am
P99 |
QA/doqmtests.mpi failures
|
2 |
864 |
Feb 8th 2:42 am
Jasno |
instruction for carrying out UHF calculations of H2 molecule
|
2 |
1170 |
Jan 30th 9:23 pm
Ypwang |
BSSE energy negative value
|
3 |
1014 |
Jan 26th 10:33 am
Edoapra |
Apparent bug in Hartree-Fock energies for selected cases with diffuse basis sets
|
2 |
980 |
Jan 23rd 4:03 am
Ctu |
ga_print
|
2 |
954 |
Jan 23rd 2:04 am
Jacques D |
oscillator strength for EOM-CC
|
1 |
1010 |
Dec 23rd 2:29 am
Michaelm |
write-failed error on large systems
|
3 |
1105 |
Dec 21st 3:45 pm
Samarjeet |
Regarding generation of output file
|
1 |
728 |
Dec 18th 8:53 am
Samarjeet |
COSMO-SMD optimization of large systems
|
0 |
818 |
Dec 18th 8:07 am
Samarjeet |
NWChem 6.6-27746 error with aug-cc-pvdz but not with 6-31g
|
9 |
1310 |
Dec 13th 2:15 pm
Twotoneblue |
Third release candidate for NWChem 6.8 available
|
7 |
3184 |
Dec 3rd 4:06 pm
Edoapra |
NWChem 6.6 -segmentation fault
|
0 |
966 |
Nov 29th 11:10 pm
Akrish |
TAMD
|
0 |
866 |
Nov 12th 3:47 am
Silvio |
cvr_scaling bug in zcoord
|
1 |
944 |
Nov 6th 1:18 pm
Edoapra |
Use RT-TDDFT to Explore Phosphorescence
|
2 |
1261 |
Nov 2nd 4:42 am
Sean |
Long range Hartree fock.
|
0 |
765 |
Oct 7th 11:00 am
Bikash Patra |
meta-gga tddft
|
1 |
763 |
Sep 28th 10:42 am
Subrata.jana |
TD-DFT excitation energies of neutral molecules
|
0 |
992 |
Sep 27th 8:07 am
Orestis |
Reading charge density
|
2 |
1057 |
Sep 12th 9:05 am
Bikash |