| Thread Title |
Replies |
Views |
Last Action |
error about input
|
4 |
2041 |
Oct 16th 7:33 pm
Mlozano |
NBO dipole analysis
|
0 |
1718 |
Oct 8th 3:49 am
P99 |
Charge on each entity
|
1 |
1669 |
Oct 7th 2:23 pm
Niri |
What are the function calls necessary to get basis set and geometry handles?
|
1 |
1829 |
Oct 7th 2:21 pm
Niri |
strange behavior on Driver module
|
2 |
1664 |
Sep 27th 2:05 am
Varnon |
A error about: task sodft energy
|
6 |
2666 |
Sep 20th 6:21 pm
Edoapra |
Run job with ANO-RCC basis set
|
1 |
2898 |
Sep 16th 9:34 am
Edoapra |
Lowdin population analysis
|
2 |
2399 |
Sep 13th 3:31 pm
Mahbub03 |
failed dft optimize
|
1 |
1631 |
Sep 13th 9:58 am
Edoapra |
CDFT convergence issue
|
0 |
2188 |
Sep 9th 1:16 pm
Mahbub03 |
Mulliken analysis help
|
0 |
3718 |
Sep 3rd 5:06 am
P99 |
How to get the open shell singlet state (singlet biradical) of ozone (O3)
|
14 |
16535 |
Sep 3rd 3:00 am
Shahabnaghavi |
Negative Reactants/Products overlap
|
0 |
1791 |
Aug 30th 2:04 pm
Mef362 |
Order of d and f functions in basis
|
5 |
1892 |
Aug 30th 10:00 am
Edoapra |
Diffuse functions problem
|
2 |
2757 |
Aug 30th 1:14 am
Dpetrovic |
locking the desired MO configuration
|
2 |
2146 |
Aug 26th 10:41 am
Shahabnaghavi |
Gaussian basis functions used in NWChem
|
1 |
2247 |
Aug 26th 10:01 am
Huub |
Output of matrices: format and file
|
0 |
1847 |
Aug 20th 11:59 pm
Bob79 |
About SARC-ZORA basis set
|
0 |
2349 |
Aug 20th 10:20 am
Alexx |
Error in NEB calculation (release 6.3)
|
2 |
2061 |
Aug 20th 8:24 am
Mahbub03 |
Understanding Gaussian Cube file output by NWChem
|
3 |
2907 |
Aug 19th 3:47 pm
Edoapra |
moments in MP2
|
0 |
1612 |
Aug 18th 3:14 am
P99 |
Examples/tutorial for TD-DFT?
|
2 |
2634 |
Aug 15th 10:14 am
Kpelzer |
higher than CCSD(T) ?
|
0 |
1917 |
Aug 15th 2:11 am
P99 |
Regarding timings
|
8 |
1802 |
Aug 14th 11:18 pm
Karteek |
URL not found
|
0 |
1282 |
Aug 12th 11:10 am
Jbaltrus |