Thread Title |
Replies |
Views |
Last Action |
Plane wave calculation
|
0 |
1195 |
Sep 29th 7:05 pm Rahulsng |
Geometry Optimization for radicals
|
3 |
1887 |
Sep 29th 4:32 pm Rahulsng |
For more than 300 electron: fixing electrons in MO
|
2 |
1595 |
Sep 23rd 9:31 am Vladimir |
Optical rotation calculated by TDDFT responding to a external field
|
0 |
1239 |
Sep 17th 8:25 am Kyle |
SCF convergence issue
|
8 |
2528 |
Sep 14th 9:44 am Edoapra |
CDFT failed to optimize multipliers...
|
5 |
2714 |
Sep 14th 6:19 am Michael |
Excited state geometry optimization in the presence of external charges
|
0 |
1097 |
Sep 11th 10:23 am Hzhekova |
Organic molecule plus dication
|
0 |
1300 |
Sep 4th 4:49 am Bob79 |
Memory problem
|
4 |
1447 |
Aug 10th 11:42 am Edoapra |
Calculating cartesian components of angular momentum for single MO?
|
0 |
1072 |
Aug 5th 2:39 am Erikm |
Constrained DFT in NWCHEM
|
2 |
3002 |
Jul 29th 1:29 pm Edoapra |
geometry optimization by CDFT+COSMO
|
1 |
1546 |
Jul 29th 1:29 pm Edoapra |
cDFT convergencce issue
|
4 |
2486 |
Jul 29th 1:27 pm Edoapra |
Nature of energy obtained from BSSE calcuations.
|
0 |
1250 |
Jul 26th 9:21 pm Neo |
Charge density of n-th excited state excited state in TDDFT framework.
|
2 |
1221 |
Jul 25th 7:11 am Y.t.azar |
How to specify the B(5%HF)P86 functional
|
2 |
982 |
Jul 23rd 2:28 am Dot matrix madness |
DFT convergence issue
|
0 |
1743 |
Jul 14th 1:25 am Ph1130835 |
How to plot the excitation and emission spectra from output
|
0 |
1547 |
Jul 8th 8:22 pm Kadalichaitanya |
How to draw dimer charge transfer graph
|
0 |
1081 |
Jul 8th 3:28 am Kadalichaitanya |
linear response TDDFT calculations
|
10 |
3219 |
Jul 2nd 5:01 am Ph1130835 |
Energy Minimization
|
1 |
1437 |
Jun 30th 3:41 pm Sean |
z-matrix definition in the segment file for md
|
0 |
1216 |
Jun 22nd 11:44 pm Saeed1 |
difference between dft energy and dft optimize
|
1 |
1438 |
Jun 16th 8:43 am Sean |
scf energy error
|
2 |
1440 |
Jun 11th 5:30 pm Aniruddha |
Overlap and Hamiltonian Matrix
|
2 |
1274 |
Jun 10th 4:35 am Ph1130835 |