| Thread Title |
Replies |
Views |
Last Action |
How to view the optimized geometry from Nwchem geometry optimization?
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2 |
1537 |
Oct 15th 5:17 pm
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Density of states calculations
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0 |
988 |
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Aniruddha.dive |
Changing basis set for ESP module
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3 |
1477 |
Oct 6th 2:18 pm
Edoapra |
prepare error
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985 |
Oct 6th 2:47 am
Bme |
Different basis sets on same atom types using ECPs?
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1 |
937 |
Oct 5th 10:04 am
Edoapra |
Plane wave calculation
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0 |
1116 |
Sep 29th 7:05 pm
Rahulsng |
Geometry Optimization for radicals
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3 |
1815 |
Sep 29th 4:32 pm
Rahulsng |
For more than 300 electron: fixing electrons in MO
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2 |
1525 |
Sep 23rd 9:31 am
Vladimir |
Optical rotation calculated by TDDFT responding to a external field
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0 |
1174 |
Sep 17th 8:25 am
Kyle |
SCF convergence issue
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8 |
2394 |
Sep 14th 9:44 am
Edoapra |
CDFT failed to optimize multipliers...
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5 |
2625 |
Sep 14th 6:19 am
Michael |
Excited state geometry optimization in the presence of external charges
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0 |
1038 |
Sep 11th 10:23 am
Hzhekova |
Organic molecule plus dication
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0 |
1236 |
Sep 4th 4:49 am
Bob79 |
Memory problem
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4 |
1352 |
Aug 10th 11:42 am
Edoapra |
Calculating cartesian components of angular momentum for single MO?
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0 |
1007 |
Aug 5th 2:39 am
Erikm |
Constrained DFT in NWCHEM
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2 |
2898 |
Jul 29th 1:29 pm
Edoapra |
geometry optimization by CDFT+COSMO
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1 |
1491 |
Jul 29th 1:29 pm
Edoapra |
cDFT convergencce issue
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4 |
2398 |
Jul 29th 1:27 pm
Edoapra |
Nature of energy obtained from BSSE calcuations.
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0 |
1198 |
Jul 26th 9:21 pm
Neo |
Charge density of n-th excited state excited state in TDDFT framework.
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2 |
1154 |
Jul 25th 7:11 am
Y.t.azar |
How to specify the B(5%HF)P86 functional
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2 |
913 |
Jul 23rd 2:28 am
Dot matrix madness |
DFT convergence issue
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0 |
1672 |
Jul 14th 1:25 am
Ph1130835 |
How to plot the excitation and emission spectra from output
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0 |
1485 |
Jul 8th 8:22 pm
Kadalichaitanya |
How to draw dimer charge transfer graph
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0 |
1033 |
Jul 8th 3:28 am
Kadalichaitanya |
linear response TDDFT calculations
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10 |
3113 |
Jul 2nd 5:01 am
Ph1130835 |