| Thread Title |
Replies |
Views |
Last Action |
degenerate HOMO-LUMO and symmetry
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2 |
2262 |
Dec 9th 3:50 pm
Jiachen |
Vibrational frequencies (comparison with Gaussian 09)
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0 |
1606 |
Dec 2nd 7:41 am
Vedran Ivanic |
Error message in "dft_3cincor"
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3 |
1249 |
Nov 29th 12:41 pm
Edoapra |
NMR, ZORA, and SCF convergence
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0 |
1211 |
Nov 20th 5:57 am
Wtransue |
User-friendly softwares for NWChem?
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1 |
1330 |
Nov 18th 10:50 am
Edoapra |
Hyperfine structure
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0 |
1133 |
Oct 25th 9:25 am
Jacques |
ZORA & Memory/Hard Disk Space Problems
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1 |
1821 |
Oct 24th 2:46 pm
Edoapra |
lines of tension within a nanostructure
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2 |
1010 |
Sep 12th 7:39 am
Afdemoura |
theory vs sptheory
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3 |
1072 |
Sep 7th 3:25 pm
Bjhanson |
NMR using TPSS and TPSSh with ZORA
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1 |
1084 |
Sep 6th 8:47 am
Sean |
Static electric fields
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1 |
1535 |
Sep 2nd 8:57 am
Cgladue |
Pipek-Mezey localization output is not documented
|
4 |
1246 |
Aug 30th 11:57 am
Den59 |
How to use semiempirical methods?
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0 |
1466 |
Aug 29th 10:39 pm
Daniel Alher |
Access DFT solution coefficients for LCAO from python
|
9 |
1930 |
Aug 29th 1:34 pm
Den59 |
How to deduce "phase factor" or "fermion sign"?
|
0 |
889 |
Aug 23rd 7:32 am
Frank |
Slow Frequency Calculations
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0 |
1544 |
Aug 12th 7:51 am
D722r894 |
Electron density.cube file
|
1 |
1988 |
Jul 27th 7:34 am
Sean |
DFT convergence issues
|
1 |
1767 |
Jul 27th 7:30 am
Sean |
dft directive help required
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0 |
1097 |
Jul 13th 5:54 am
Neo |
Is it eligible to use the combination of DKH and SODFT
|
1 |
1366 |
Jul 6th 10:21 am
Edoapra |
Merz-kollman charges
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0 |
2089 |
Jun 29th 8:19 pm
Mlozano |
Are these definitions correct for the functionals I am trying to define?
|
9 |
9185 |
Jun 22nd 9:59 am
Niri |
Geometry optimization along one particular axis
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0 |
1129 |
Jun 20th 2:34 pm
Nwchemy |
How to optimized a metal organic framework with a large ligand?
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0 |
1045 |
Jun 18th 1:41 pm
Holyriver6 |
Geometry optimization with dispersion correction vdw 3
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3 |
1816 |
Jun 15th 9:39 am
Edoapra |