| Thread Title |
Replies |
Views |
Last Action |
Energy Minimization
|
1 |
1356 |
Jun 30th 3:41 pm
Sean |
z-matrix definition in the segment file for md
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0 |
1157 |
Jun 22nd 11:44 pm
Saeed1 |
difference between dft energy and dft optimize
|
1 |
1379 |
Jun 16th 8:43 am
Sean |
scf energy error
|
2 |
1383 |
Jun 11th 5:30 pm
Aniruddha |
Overlap and Hamiltonian Matrix
|
2 |
1218 |
Jun 10th 4:35 am
Ph1130835 |
Density matrix and properties of specific excited state in TDDFT.
|
3 |
1732 |
Jun 6th 10:48 am
Sean |
Forum error: "The specified URL cannot be found "
|
2 |
5097 |
Jun 4th 11:56 pm
Liviu |
Crashes: linearly dependent basis set
|
2 |
1614 |
Jun 2nd 10:10 am
Btam125 |
Molecules breaking during geometry scan
|
0 |
962 |
May 28th 10:50 am
Mkelley |
The program automatically added hydrogens when using symmetry
|
5 |
2061 |
May 26th 12:51 pm
Edoapra |
bug after r26901: rotational entropy missing from output
|
1 |
1471 |
May 26th 10:11 am
Edoapra |
electrostatic potential in the array of points
|
1 |
1461 |
May 21st 8:13 am
P99 |
Partial charges on the atom
|
9 |
2152 |
May 18th 10:52 am
Sean |
String error always at the nbead 13: 'movecs_converged: error reading file'
|
8 |
2017 |
May 12th 1:05 pm
Pdpatel |
Non Relativistic LANL2DZ
|
0 |
1501 |
May 11th 4:45 am
Hde |
Becke charges
|
1 |
1356 |
May 7th 11:17 am
Pdpatel |
2D surface (slab) geometry calculation example
|
0 |
1380 |
May 3rd 6:33 pm
Tholme |
Nwpw band dplot
|
0 |
1001 |
Apr 27th 4:52 am
Btam125 |
SODFT ZORA
|
2 |
2498 |
Apr 22nd 12:09 pm
Erikm |
Dplot DGEMM parameter error
|
2 |
1347 |
Apr 15th 3:06 am
Btam125 |
ARMCI DASSERT fail
|
4 |
1860 |
Apr 15th 3:01 am
Btam125 |
RT-TDDFT restart
|
2 |
1494 |
Apr 13th 4:02 pm
Extremis |
.cube Files (Output for Dplot)
|
10 |
3733 |
Apr 3rd 9:21 am
Sean |
ccCA Energies
|
0 |
1272 |
Apr 1st 3:05 pm
Skirkby |
Slow frequency calculation
|
2 |
2957 |
Apr 1st 11:32 am
Mernst |