| Thread Title |
Replies |
Views |
Last Action |
Torsion scanning error
|
1 |
1453 |
Feb 2nd 1:10 pm
Pdpatel |
SCS-CCSD is bogus on restart
|
2 |
1430 |
Jan 25th 2:54 pm
Jhammond |
problem in running a job in NWCHEM
|
2 |
4022 |
Jan 25th 1:45 pm
Bvoigt |
graphene isotope
|
1 |
1546 |
Jan 22nd 12:47 pm
Sean |
Different basis sets for the same atoms/molecules
|
1 |
1303 |
Jan 22nd 10:58 am
Edoapra |
NMR and chemical shifts in NWChem
|
8 |
2893 |
Jan 19th 4:12 am
LonelySpooky |
geometry optimazation rings system
|
0 |
1246 |
Jan 15th 11:47 pm
YALDA88 |
antiferromagnetic coupling
|
3 |
1630 |
Jan 15th 8:03 am
YALDA88 |
This error has not yet been assigned to a category
|
3 |
2181 |
Jan 4th 11:05 am
Giaccai |
Please help with MP2 TZ Energy calculations
|
1 |
1381 |
Dec 24th 12:48 pm
Sean |
visualization of resulted densities from a rt-tddft calculation
|
0 |
1394 |
Dec 22nd 3:45 am
Mh.khodabandeh |
RT-TDDFT basis set convergence
|
7 |
2446 |
Dec 17th 10:13 am
Sean |
Difference in ahlrich vtz & tzv
|
0 |
1717 |
Dec 16th 11:18 am
Michael |
printing hessian with greater precision
|
6 |
3101 |
Dec 10th 2:29 pm
Tsenf |
Wall time vs CPU time
|
8 |
2097 |
Dec 10th 10:17 am
Frank.ramirez |
how to use mp2 density to compute charges with ESP?
|
1 |
1509 |
Dec 9th 3:22 am
P99 |
SFT SCF Convergence Issues
|
2 |
2006 |
Dec 3rd 7:02 am
Brose |
bug: 2eorb used to work with MBPT, now crashes
|
1 |
1763 |
Nov 28th 11:40 pm
Jhammond |
problem with RT-TDDFT script
|
0 |
1203 |
Nov 26th 8:21 am
Dsd |
Accessing electron density from dplot via python
|
10 |
3023 |
Nov 26th 4:50 am
Mjw99 |
CIS v. RPA in TDDFT calculations
|
1 |
2642 |
Nov 23rd 6:54 pm
Edoapra |
Many large negative frequencies
|
6 |
2315 |
Nov 2nd 8:58 am
Pdpatel |
partial dos for clusters
|
0 |
1156 |
Oct 29th 10:51 am
Bin4673 |
Problems with Resonance Raman Calculation
|
6 |
1686 |
Oct 29th 7:15 am
Ezshay |
Diabatic coupling using CDFT
|
0 |
1425 |
Oct 26th 11:45 pm
St |