| Thread Title |
Replies |
Views |
Last Action |
wB97X-D
|
1 |
3026 |
Aug 23rd 11:21 am
Edoapra |
Cmcm geometry failure after one energy calculation.
|
1 |
2624 |
Aug 21st 3:00 pm
Bylaska |
C240 benchmark
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0 |
1697 |
Aug 17th 8:34 am
Simone.piccinin |
Charge Analysis after Car-Parrinello
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0 |
1712 |
Aug 13th 1:18 pm
Dbinion |
Maximum number of constraints in CDFT
|
9 |
2730 |
Aug 4th 12:45 pm
Jtravers |
Ghost in geometry block with just ECP for DFT calculation
|
2 |
2513 |
Aug 4th 10:53 am
Logsdail |
TDDFT and periodic boundary methods
|
1 |
1835 |
Aug 3rd 9:02 am
Bert |
Calculation time
|
3 |
2191 |
Jul 19th 10:10 am
Bert |
How to print full DFT MO Analysis (all bf contributions to each MO)
|
1 |
3518 |
Jul 17th 1:34 pm
Bert |
MP2 charges
|
13 |
5238 |
Jul 16th 3:19 pm
Bert |
Adjusting the symmetry of the RTDB geometry
|
1 |
2232 |
Jul 16th 3:00 pm
Bert |
Periodic systems
|
5 |
5109 |
Jun 14th 1:25 pm
Bert |
PAW U basis set.
|
0 |
2013 |
Jun 1st 8:59 am
Davis68 |
Freexing single coordinate geometry optimization
|
4 |
2801 |
May 21st 6:26 am
Davis68 |
real-time TDDFT
|
2 |
2516 |
May 9th 6:43 pm
Lihb734 |
TDDFT Core states
|
5 |
3650 |
Apr 10th 2:42 pm
Niri |
symmetry use in TDDFT
|
1 |
2274 |
Apr 5th 9:55 am
Niri |
Printing gradients for the scf hessian run
|
1 |
2310 |
Mar 12th 10:07 am
Bert |
set mixang option
|
1 |
2352 |
Mar 2nd 7:41 am
Niri |
hybrid functionals with band
|
3 |
2659 |
Feb 7th 12:36 pm
Bylaska |
FREEZE atomic
|
1 |
3080 |
Feb 5th 10:18 pm
Niri |
DFT Orbital Energies Output
|
1 |
3062 |
Jan 27th 12:44 pm
Bert |
convergence threshold affected by property calculation
|
5 |
4061 |
Jan 25th 12:49 pm
Guest - |
EOM-CCSD sample input file and Dipole moments of Excited states
|
1 |
4348 |
Jan 25th 7:46 am
Guest - |
fxc: calc_type-l3d logic wrong
|
3 |
3398 |
Jan 13th 6:03 pm
Edoapra |