| Thread Title |
Replies |
Views |
Last Action |
convergence threshold affected by property calculation
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5 |
4063 |
Jan 25th 12:49 pm
Guest - |
EOM-CCSD sample input file and Dipole moments of Excited states
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1 |
4350 |
Jan 25th 7:46 am
Guest - |
fxc: calc_type-l3d logic wrong
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3 |
3400 |
Jan 13th 6:03 pm
Edoapra |
geometry scanning problem
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1 |
2846 |
Dec 22nd 3:59 pm
Bert |
Visualizing Unoccupied Orbitals
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1 |
3052 |
Dec 22nd 3:54 pm
Bert |
Some beginners questions
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2 |
2618 |
Dec 7th 1:58 am
Bob79 |
BSSE error
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8 |
5480 |
Nov 21st 9:43 am
Marcindulak |
Conformational search
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1 |
2825 |
Oct 14th 10:01 am
Bert |
Lowdin population analysis
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13 |
8376 |
Oct 7th 3:32 pm
Cchang |
Superdelocalizability functionality
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1 |
2499 |
Sep 7th 1:52 pm
Bert |
Foster-Boys Orbital Localization
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3 |
4677 |
Sep 6th 9:46 am
Bert |
Plotting an orbital with band_dplot
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2 |
2804 |
Sep 6th 7:12 am
Guest - |
Reuqesting the dplot task from inside Python
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1 |
29069 |
Aug 19th 4:34 pm
Bert |
Partial charge derivation for periodic crystal structure
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1 |
3370 |
Aug 19th 3:27 pm
Bert |
Orbital locking?
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3 |
2768 |
Aug 9th 9:43 am
Niri |
ONIOM
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1 |
2786 |
Jul 18th 2:30 pm
Bert |
Dissipative Particle Dynamics
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1 |
2960 |
Jul 15th 2:43 pm
Niri |
Spin unpolarized atom calculations
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2 |
3132 |
Jul 6th 5:27 pm
Bert |
Are non-selfconsistend DFT optimizations possible?
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3 |
2411 |
Jun 18th 11:53 pm
Niri |
Relaxed spinorbital density matrix / natural orbitals from TCE engine
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2 |
2233 |
Jun 13th 9:12 pm
Guest - |
Calculate the energy difference of MM and QMMM
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1 |
2447 |
Jun 13th 7:40 am
Marat |
Combining COSMO and NMR shielding
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2 |
3511 |
Jun 8th 5:36 pm
Niri |
Freq calculation with freeze atoms
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1 |
2780 |
May 17th 11:54 am
Bert |
Spin density for arbitrary CI
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1 |
3067 |
May 3rd 10:18 am
Bert |
How to import Hessian from another program?
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2 |
3170 |
Apr 4th 11:37 am
Guest - |
accessing MOs from python
|
1 |
2978 |
Apr 1st 12:28 pm
Bert |