| Thread Title |
Replies |
Views |
Last Action |
Electron transfer between two different conjugated molecules
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4 |
8843 |
Oct 26th 1:21 am
St |
Better way to perform a Broken Symmetry calculation
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0 |
1460 |
Oct 25th 1:29 pm
LonelySpooky |
NOSCF
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0 |
1447 |
Oct 20th 2:04 pm
Extremis |
QMMM without MM - ab initio MD
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1 |
1480 |
Oct 20th 12:49 pm
Sean |
Gradient units
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0 |
1365 |
Oct 20th 10:13 am
Mdsimulation |
Problem in MP4 "TCE" energy calculation
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0 |
1210 |
Oct 19th 2:20 pm
Sujala |
DFT calculation issues.
|
1 |
1395 |
Oct 16th 2:59 pm
Sean |
How to view the optimized geometry from Nwchem geometry optimization?
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2 |
1639 |
Oct 15th 5:17 pm
DL Lee |
Density of states calculations
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0 |
1059 |
Oct 14th 12:19 pm
Aniruddha.dive |
Changing basis set for ESP module
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3 |
1539 |
Oct 6th 2:18 pm
Edoapra |
prepare error
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0 |
1045 |
Oct 6th 2:47 am
Bme |
Different basis sets on same atom types using ECPs?
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1 |
1002 |
Oct 5th 10:04 am
Edoapra |
Plane wave calculation
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0 |
1195 |
Sep 29th 7:05 pm
Rahulsng |
Geometry Optimization for radicals
|
3 |
1887 |
Sep 29th 4:32 pm
Rahulsng |
For more than 300 electron: fixing electrons in MO
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2 |
1595 |
Sep 23rd 9:31 am
Vladimir |
Optical rotation calculated by TDDFT responding to a external field
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0 |
1239 |
Sep 17th 8:25 am
Kyle |
SCF convergence issue
|
8 |
2528 |
Sep 14th 9:44 am
Edoapra |
CDFT failed to optimize multipliers...
|
5 |
2714 |
Sep 14th 6:19 am
Michael |
Excited state geometry optimization in the presence of external charges
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0 |
1097 |
Sep 11th 10:23 am
Hzhekova |
Organic molecule plus dication
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0 |
1300 |
Sep 4th 4:49 am
Bob79 |
Memory problem
|
4 |
1447 |
Aug 10th 11:42 am
Edoapra |
Calculating cartesian components of angular momentum for single MO?
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0 |
1072 |
Aug 5th 2:39 am
Erikm |
Constrained DFT in NWCHEM
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2 |
3002 |
Jul 29th 1:29 pm
Edoapra |
geometry optimization by CDFT+COSMO
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1 |
1546 |
Jul 29th 1:29 pm
Edoapra |
cDFT convergencce issue
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4 |
2486 |
Jul 29th 1:27 pm
Edoapra |
Nature of energy obtained from BSSE calcuations.
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0 |
1250 |
Jul 26th 9:21 pm
Neo |