| Thread Title |
Replies |
Views |
Last Action |
antiferromagnetic coupling
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3 |
1550 |
Jan 15th 8:03 am
YALDA88 |
This error has not yet been assigned to a category
|
3 |
2092 |
Jan 4th 11:05 am
Giaccai |
Please help with MP2 TZ Energy calculations
|
1 |
1325 |
Dec 24th 12:48 pm
Sean |
visualization of resulted densities from a rt-tddft calculation
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0 |
1333 |
Dec 22nd 3:45 am
Mh.khodabandeh |
RT-TDDFT basis set convergence
|
7 |
2331 |
Dec 17th 10:13 am
Sean |
Difference in ahlrich vtz & tzv
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0 |
1646 |
Dec 16th 11:18 am
Michael |
printing hessian with greater precision
|
6 |
3036 |
Dec 10th 2:29 pm
Tsenf |
Wall time vs CPU time
|
8 |
2019 |
Dec 10th 10:17 am
Frank.ramirez |
how to use mp2 density to compute charges with ESP?
|
1 |
1399 |
Dec 9th 3:22 am
P99 |
SFT SCF Convergence Issues
|
2 |
1904 |
Dec 3rd 7:02 am
Brose |
bug: 2eorb used to work with MBPT, now crashes
|
1 |
1685 |
Nov 28th 11:40 pm
Jhammond |
problem with RT-TDDFT script
|
0 |
1148 |
Nov 26th 8:21 am
Dsd |
Accessing electron density from dplot via python
|
10 |
2913 |
Nov 26th 4:50 am
Mjw99 |
CIS v. RPA in TDDFT calculations
|
1 |
2509 |
Nov 23rd 6:54 pm
Edoapra |
Many large negative frequencies
|
6 |
2234 |
Nov 2nd 8:58 am
Pdpatel |
partial dos for clusters
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0 |
1105 |
Oct 29th 10:51 am
Bin4673 |
Problems with Resonance Raman Calculation
|
6 |
1607 |
Oct 29th 7:15 am
Ezshay |
Diabatic coupling using CDFT
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0 |
1364 |
Oct 26th 11:45 pm
St |
Electron transfer between two different conjugated molecules
|
4 |
8733 |
Oct 26th 1:21 am
St |
Better way to perform a Broken Symmetry calculation
|
0 |
1396 |
Oct 25th 1:29 pm
LonelySpooky |
NOSCF
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0 |
1378 |
Oct 20th 2:04 pm
Extremis |
QMMM without MM - ab initio MD
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1 |
1411 |
Oct 20th 12:49 pm
Sean |
Gradient units
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0 |
1309 |
Oct 20th 10:13 am
Mdsimulation |
Problem in MP4 "TCE" energy calculation
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0 |
1156 |
Oct 19th 2:20 pm
Sujala |
DFT calculation issues.
|
1 |
1329 |
Oct 16th 2:59 pm
Sean |
How to view the optimized geometry from Nwchem geometry optimization?
|
2 |
1537 |
Oct 15th 5:17 pm
DL Lee |