| Thread Title |
Replies |
Views |
Last Action |
geometry scanning problem
|
1 |
2844 |
Dec 22nd 3:59 pm
Bert |
Visualizing Unoccupied Orbitals
|
1 |
3050 |
Dec 22nd 3:54 pm
Bert |
Some beginners questions
|
2 |
2616 |
Dec 7th 1:58 am
Bob79 |
BSSE error
|
8 |
5478 |
Nov 21st 9:43 am
Marcindulak |
Conformational search
|
1 |
2823 |
Oct 14th 10:01 am
Bert |
Lowdin population analysis
|
13 |
8374 |
Oct 7th 3:32 pm
Cchang |
Superdelocalizability functionality
|
1 |
2497 |
Sep 7th 1:52 pm
Bert |
Foster-Boys Orbital Localization
|
3 |
4675 |
Sep 6th 9:46 am
Bert |
Plotting an orbital with band_dplot
|
2 |
2802 |
Sep 6th 7:12 am
Guest - |
Reuqesting the dplot task from inside Python
|
1 |
29067 |
Aug 19th 4:34 pm
Bert |
Partial charge derivation for periodic crystal structure
|
1 |
3368 |
Aug 19th 3:27 pm
Bert |
Orbital locking?
|
3 |
2766 |
Aug 9th 9:43 am
Niri |
ONIOM
|
1 |
2784 |
Jul 18th 2:30 pm
Bert |
Dissipative Particle Dynamics
|
1 |
2958 |
Jul 15th 2:43 pm
Niri |
Spin unpolarized atom calculations
|
2 |
3130 |
Jul 6th 5:27 pm
Bert |
Are non-selfconsistend DFT optimizations possible?
|
3 |
2409 |
Jun 18th 11:53 pm
Niri |
Relaxed spinorbital density matrix / natural orbitals from TCE engine
|
2 |
2231 |
Jun 13th 9:12 pm
Guest - |
Calculate the energy difference of MM and QMMM
|
1 |
2445 |
Jun 13th 7:40 am
Marat |
Combining COSMO and NMR shielding
|
2 |
3509 |
Jun 8th 5:36 pm
Niri |
Freq calculation with freeze atoms
|
1 |
2778 |
May 17th 11:54 am
Bert |
Spin density for arbitrary CI
|
1 |
3065 |
May 3rd 10:18 am
Bert |
How to import Hessian from another program?
|
2 |
3168 |
Apr 4th 11:37 am
Guest - |
accessing MOs from python
|
1 |
2976 |
Apr 1st 12:28 pm
Bert |
suggestion for future release: setting up permanent_dir via environmental variable
|
2 |
3383 |
Apr 1st 12:26 pm
Bert |
EA-EOMCC methods
|
1 |
2594 |
Mar 2nd 12:14 pm
Guest - |
TDDFT Transition densities
|
0 |
3158 |
Jan 25th 2:25 am
Guest - |