| Thread Title |
Replies |
Views |
Last Action |
"number of contraction max"
|
1 |
1691 |
Jul 16th 4:13 pm
Edoapra |
2d Materials
|
0 |
1615 |
Jul 10th 4:56 am
Chuard |
Mo overlap.
|
1 |
2260 |
Jul 1st 6:57 pm
Huub |
disp_dimer_ch4 QA case needs update for dispersion correction
|
3 |
1864 |
Jun 3rd 1:15 pm
Edoapra |
Intrinsic Reaction Coordinate/Minimum Energy Pathway (MEPGS) Calculation
|
4 |
4528 |
May 24th 3:47 am
Vladimir |
MP2 Gradient ERI Storage
|
2 |
1794 |
May 20th 3:08 pm
Edoapra |
Mass-weighted nuclear hessian units
|
1 |
2465 |
May 9th 9:35 am
Zork |
"Forces" on BQs: Can they be stored in the RTDB
|
2 |
1781 |
May 2nd 1:05 am
Logsdail |
Generating sigma profiles from COSMO calculations
|
1 |
2203 |
Apr 8th 1:24 pm
Huub |
Plotting excited state densities
|
0 |
1806 |
Apr 3rd 2:23 pm
Cchang |
Python scripting custom relaxation cycle
|
3 |
2077 |
Mar 28th 1:16 am
Exbuhe |
Embedding Grid in EMBPOT for Frozen Embedding
|
1 |
1781 |
Mar 17th 10:07 am
Niri |
�?B97X-D ?
|
2 |
1856 |
Mar 10th 10:15 am
CoolEsza |
TDDFT Transition densities
|
0 |
1655 |
Mar 10th 10:10 am
CoolEsza |
Saving one and two electron integrals
|
1 |
1977 |
Mar 7th 1:02 pm
Edoapra |
output exchange energy and potential at each grid point
|
1 |
2041 |
Mar 6th 4:37 pm
Huub |
Analytical Frequency for larger systems at Becke97-D/cc-pVTZ : ga_reorder: duplicate failed 0
|
2 |
3087 |
Feb 27th 5:45 am
Shilpinwchem |
TEC with COSMO
|
0 |
1624 |
Feb 25th 12:35 pm
Sankh |
NWChem Python: Is it possible to distribute processes and run 'task_gradient()' in parallel?
|
0 |
1568 |
Feb 24th 3:44 pm
KhunWasut |
Energy component in DFT functionals
|
2 |
1653 |
Feb 19th 1:07 am
Kmh603 |
Estimation of Nuclear Overhauser Effect Limit
|
0 |
1755 |
Feb 16th 3:35 pm
Hhg |
natural orbitals
|
5 |
3422 |
Feb 11th 7:13 am
Mark |
Torsion Angle
|
0 |
1594 |
Feb 11th 1:38 am
Mark |
Analytical Excited-State Gradients in Latest Build?
|
1 |
1618 |
Feb 10th 10:30 am
Niri |
Constrained DFT (CDFT) with plane wave?
|
1 |
2134 |
Feb 5th 11:35 am
Huub |