Thread Title |
Replies |
Views |
Last Action |
fxc: calc_type-l3d logic wrong
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3 |
3399 |
Jan 13th 6:03 pm Edoapra |
geometry scanning problem
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1 |
2845 |
Dec 22nd 3:59 pm Bert |
Visualizing Unoccupied Orbitals
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1 |
3051 |
Dec 22nd 3:54 pm Bert |
Some beginners questions
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2 |
2617 |
Dec 7th 1:58 am Bob79 |
BSSE error
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8 |
5479 |
Nov 21st 9:43 am Marcindulak |
Conformational search
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1 |
2824 |
Oct 14th 10:01 am Bert |
Lowdin population analysis
|
13 |
8375 |
Oct 7th 3:32 pm Cchang |
Superdelocalizability functionality
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1 |
2498 |
Sep 7th 1:52 pm Bert |
Foster-Boys Orbital Localization
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3 |
4676 |
Sep 6th 9:46 am Bert |
Plotting an orbital with band_dplot
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2 |
2803 |
Sep 6th 7:12 am Guest - |
Reuqesting the dplot task from inside Python
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1 |
29068 |
Aug 19th 4:34 pm Bert |
Partial charge derivation for periodic crystal structure
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1 |
3369 |
Aug 19th 3:27 pm Bert |
Orbital locking?
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3 |
2767 |
Aug 9th 9:43 am Niri |
ONIOM
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1 |
2785 |
Jul 18th 2:30 pm Bert |
Dissipative Particle Dynamics
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1 |
2959 |
Jul 15th 2:43 pm Niri |
Spin unpolarized atom calculations
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2 |
3131 |
Jul 6th 5:27 pm Bert |
Are non-selfconsistend DFT optimizations possible?
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3 |
2410 |
Jun 18th 11:53 pm Niri |
Relaxed spinorbital density matrix / natural orbitals from TCE engine
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2 |
2232 |
Jun 13th 9:12 pm Guest - |
Calculate the energy difference of MM and QMMM
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1 |
2446 |
Jun 13th 7:40 am Marat |
Combining COSMO and NMR shielding
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2 |
3510 |
Jun 8th 5:36 pm Niri |
Freq calculation with freeze atoms
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1 |
2779 |
May 17th 11:54 am Bert |
Spin density for arbitrary CI
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1 |
3066 |
May 3rd 10:18 am Bert |
How to import Hessian from another program?
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2 |
3169 |
Apr 4th 11:37 am Guest - |
accessing MOs from python
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1 |
2977 |
Apr 1st 12:28 pm Bert |
suggestion for future release: setting up permanent_dir via environmental variable
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2 |
3384 |
Apr 1st 12:26 pm Bert |
EA-EOMCC methods
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1 |
2595 |
Mar 2nd 12:14 pm Guest - |