| Thread Title |
Replies |
Views |
Last Action |
theory vs sptheory
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3 |
990 |
Sep 7th 3:25 pm
Bjhanson |
NMR using TPSS and TPSSh with ZORA
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1 |
1004 |
Sep 6th 8:47 am
Sean |
Static electric fields
|
1 |
1457 |
Sep 2nd 8:57 am
Cgladue |
Pipek-Mezey localization output is not documented
|
4 |
1166 |
Aug 30th 11:57 am
Den59 |
How to use semiempirical methods?
|
0 |
1386 |
Aug 29th 10:39 pm
Daniel Alher |
Access DFT solution coefficients for LCAO from python
|
9 |
1826 |
Aug 29th 1:34 pm
Den59 |
How to deduce "phase factor" or "fermion sign"?
|
0 |
833 |
Aug 23rd 7:32 am
Frank |
Slow Frequency Calculations
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0 |
1442 |
Aug 12th 7:51 am
D722r894 |
Electron density.cube file
|
1 |
1881 |
Jul 27th 7:34 am
Sean |
DFT convergence issues
|
1 |
1644 |
Jul 27th 7:30 am
Sean |
dft directive help required
|
0 |
1042 |
Jul 13th 5:54 am
Neo |
Is it eligible to use the combination of DKH and SODFT
|
1 |
1310 |
Jul 6th 10:21 am
Edoapra |
Merz-kollman charges
|
0 |
2005 |
Jun 29th 8:19 pm
Mlozano |
Are these definitions correct for the functionals I am trying to define?
|
9 |
9027 |
Jun 22nd 9:59 am
Niri |
Geometry optimization along one particular axis
|
0 |
1066 |
Jun 20th 2:34 pm
Nwchemy |
How to optimized a metal organic framework with a large ligand?
|
0 |
983 |
Jun 18th 1:41 pm
Holyriver6 |
Geometry optimization with dispersion correction vdw 3
|
3 |
1710 |
Jun 15th 9:39 am
Edoapra |
scf convergence fails for Uranium based coordination compounds
|
9 |
1638 |
Jun 10th 6:08 am
Danielreta |
Raman Spectrum of carbon chains: How to identify the vibrational modes
|
1 |
1754 |
Jun 6th 12:54 pm
Alarcj |
Segmentation Violation error, status=: 11
|
1 |
1002 |
Jun 3rd 3:43 pm
Frank.ramirez |
reference for LC-PBE
|
1 |
1826 |
May 25th 2:13 pm
Niri |
Inline specification of basis set
|
2 |
1108 |
May 20th 3:29 am
Danielreta |
bonds and angles energy of unusually chemical compound
|
1 |
1198 |
May 17th 8:54 am
KAZat |
Two bugs affecting ZMATRIX directive
|
2 |
1542 |
May 13th 1:36 am
Marcof |
problem with compilation
|
5 |
1370 |
May 11th 11:10 am
Edoapra |