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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
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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
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0 |
1547 |
Jul 8th 8:22 pm Kadalichaitanya |
How to draw dimer charge transfer graph
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0 |
1081 |
Jul 8th 3:28 am Kadalichaitanya |
linear response TDDFT calculations
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10 |
3219 |
Jul 2nd 5:01 am Ph1130835 |
Energy Minimization
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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
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1 |
1438 |
Jun 16th 8:43 am Sean |
scf energy error
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2 |
1440 |
Jun 11th 5:30 pm Aniruddha |
Overlap and Hamiltonian Matrix
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2 |
1274 |
Jun 10th 4:35 am Ph1130835 |
Density matrix and properties of specific excited state in TDDFT.
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3 |
1793 |
Jun 6th 10:48 am Sean |
Forum error: "The specified URL cannot be found "
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2 |
5331 |
Jun 4th 11:56 pm Liviu |
Crashes: linearly dependent basis set
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2 |
1693 |
Jun 2nd 10:10 am Btam125 |
Molecules breaking during geometry scan
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0 |
1005 |
May 28th 10:50 am Mkelley |
The program automatically added hydrogens when using symmetry
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5 |
2159 |
May 26th 12:51 pm Edoapra |
bug after r26901: rotational entropy missing from output
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1 |
1523 |
May 26th 10:11 am Edoapra |
electrostatic potential in the array of points
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1 |
1530 |
May 21st 8:13 am P99 |
Partial charges on the atom
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9 |
2275 |
May 18th 10:52 am Sean |
String error always at the nbead 13: 'movecs_converged: error reading file'
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8 |
2078 |
May 12th 1:05 pm Pdpatel |
Non Relativistic LANL2DZ
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0 |
1578 |
May 11th 4:45 am Hde |
Becke charges
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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
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2 |
2555 |
Apr 22nd 12:09 pm Erikm |