| Thread Title |
Replies |
Views |
Last Action |
Nature of energy obtained from BSSE calcuations.
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0 |
1250 |
Jul 26th 9:21 pm
Neo |
Charge density of n-th excited state excited state in TDDFT framework.
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2 |
1221 |
Jul 25th 7:11 am
Y.t.azar |
How to specify the B(5%HF)P86 functional
|
2 |
982 |
Jul 23rd 2:28 am
Dot matrix madness |
DFT convergence issue
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0 |
1743 |
Jul 14th 1:25 am
Ph1130835 |
How to plot the excitation and emission spectra from output
|
0 |
1547 |
Jul 8th 8:22 pm
Kadalichaitanya |
How to draw dimer charge transfer graph
|
0 |
1081 |
Jul 8th 3:28 am
Kadalichaitanya |
linear response TDDFT calculations
|
10 |
3219 |
Jul 2nd 5:01 am
Ph1130835 |
Energy Minimization
|
1 |
1437 |
Jun 30th 3:41 pm
Sean |
z-matrix definition in the segment file for md
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0 |
1216 |
Jun 22nd 11:44 pm
Saeed1 |
difference between dft energy and dft optimize
|
1 |
1438 |
Jun 16th 8:43 am
Sean |
scf energy error
|
2 |
1440 |
Jun 11th 5:30 pm
Aniruddha |
Overlap and Hamiltonian Matrix
|
2 |
1274 |
Jun 10th 4:35 am
Ph1130835 |
Density matrix and properties of specific excited state in TDDFT.
|
3 |
1793 |
Jun 6th 10:48 am
Sean |
Forum error: "The specified URL cannot be found "
|
2 |
5331 |
Jun 4th 11:56 pm
Liviu |
Crashes: linearly dependent basis set
|
2 |
1693 |
Jun 2nd 10:10 am
Btam125 |
Molecules breaking during geometry scan
|
0 |
1005 |
May 28th 10:50 am
Mkelley |
The program automatically added hydrogens when using symmetry
|
5 |
2159 |
May 26th 12:51 pm
Edoapra |
bug after r26901: rotational entropy missing from output
|
1 |
1523 |
May 26th 10:11 am
Edoapra |
electrostatic potential in the array of points
|
1 |
1530 |
May 21st 8:13 am
P99 |
Partial charges on the atom
|
9 |
2275 |
May 18th 10:52 am
Sean |
String error always at the nbead 13: 'movecs_converged: error reading file'
|
8 |
2078 |
May 12th 1:05 pm
Pdpatel |
Non Relativistic LANL2DZ
|
0 |
1578 |
May 11th 4:45 am
Hde |
Becke charges
|
1 |
1423 |
May 7th 11:17 am
Pdpatel |
2D surface (slab) geometry calculation example
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0 |
1456 |
May 3rd 6:33 pm
Tholme |
Nwpw band dplot
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0 |
1072 |
Apr 27th 4:52 am
Btam125 |
SODFT ZORA
|
2 |
2555 |
Apr 22nd 12:09 pm
Erikm |