| Thread Title |
Replies |
Views |
Last Action |
TCE Restart
|
0 |
2106 |
Mar 30th 2:42 am
Guest - |
DFT SCF procedure
|
2 |
10281 |
Mar 14th 12:41 pm
Guest - |
Free energy of a protein.
|
2 |
2586 |
Mar 7th 10:19 pm
Guest - |
MP2 on ROHF
|
1 |
2274 |
Mar 2nd 12:04 pm
Bert |
Using NWchem binaries on various Linux versions
|
4 |
2856 |
Feb 7th 2:48 pm
Bert |
Bug related to MAXVECS in TDDFT module
|
0 |
1875 |
Jan 23rd 4:26 pm
Guest - |
g_b indices out of range in NMR shielding calculation
|
4 |
2985 |
Jan 22nd 12:10 am
Guest - |
DFT optimization error for dimers and Platonic solid
|
0 |
3179 |
Jan 21st 8:37 am
Shmakov I. A. |
geom_rtdb_load: not found or rtdb corrupt
|
1 |
3476 |
Jan 11th 4:10 pm
Guest - |
Scaling of processor vs. number of atoms
|
3 |
2913 |
Jan 11th 4:01 pm
Bert |
how to read in the result MO from the last calculation?
|
5 |
2585 |
Jan 11th 3:46 pm
Bert |
Regarding running nwchem
|
3 |
2814 |
Jan 8th 11:46 pm
Shmakov I. A. |
Specifying regions for QMMM calculations
|
1 |
1963 |
Jan 7th 1:18 pm
Antimon |
how to print out the force related to each atom
|
1 |
2099 |
Dec 25th 5:33 pm
Dulikai |
How do nwchem parallel run on a single machine
|
3 |
5436 |
Dec 1st 2:28 pm
Bert |
Odd correlation energies for RI-MP2 calculations
|
13 |
5294 |
Nov 24th 9:53 am
Guest - |
charges embedding
|
2 |
2284 |
Nov 21st 2:58 pm
Guest - |
Convergence criteria for geometry optimization with B3LYP
|
3 |
11517 |
Nov 19th 4:28 pm
Ram |
Run parallel
|
2 |
2378 |
Nov 11th 2:19 am
Guest - |
An error occured in the Runtime Database
|
4 |
8982 |
Nov 9th 12:05 pm
Mnahali |
NP grid error
|
1 |
2483 |
Nov 8th 1:23 pm
Bert |
A number of the QA tests fail
|
1 |
2827 |
Nov 4th 3:09 pm
Bert |
formaldehyde results
|
2 |
2604 |
Nov 2nd 10:14 am
Annaj |
Endless TCGMSG run
|
2 |
2773 |
Oct 28th 4:53 pm
Bert |
MPI Error
|
1 |
2318 |
Oct 18th 10:37 am
Guest - |