| Subject / Started by | Replies / Views | Last post  |
||
|---|---|---|---|---|
|
|
How to generat file47 for gennbo (NBO7)
Started by KrisR |
6 Replies
10059 Views |
March 24, 2024, 06:00:38 PMby christof.haettig |
|
|
|
Population analysis new vs old (moloch)
Started by Robin1991 |
2 Replies
3170 Views |
March 24, 2024, 05:57:16 PM by christof.haettig |
|
|
|
[HowTo] Generate NTOs from TDDFT
Started by finrod |
6 Replies
7010 Views |
December 25, 2023, 09:51:28 PM by shafikoff |
|
|
|
5 Replies
5422 Views |
November 28, 2023, 11:43:29 AM by uwe |
|
|
|
|
freeH partition function calculation
Started by Dempsey |
3 Replies
3191 Views |
July 11, 2023, 07:43:33 PM by Dempsey |
|
|
|
2 Replies
3257 Views |
May 31, 2023, 12:33:41 PM by Dempsey |
|
|
|
|
0 Replies
3442 Views |
September 15, 2022, 10:38:37 AM by t-iwasa |
|
|
|
|
TDDFT-Transition densities
Started by Pandiselvi |
1 Replies
3674 Views |
September 15, 2022, 10:35:28 AM by t-iwasa |
|
|
|
6 Replies
4016 Views |
July 11, 2022, 01:11:21 PM by prasanta13 |
|
|
|
|
plt tool mislabelling atoms with ECPs
Started by Dempsey |
1 Replies
3567 Views |
May 14, 2022, 10:18:52 PM by uwe |
|
|
|
6 Replies
5015 Views |
March 10, 2022, 01:16:19 PM by prasanta13 |
|
|
|
|
What does the output of freeH mean?
Started by Dempsey |
2 Replies
4046 Views |
March 07, 2022, 11:03:26 AM by Dempsey |
|
|
|
QTAIM for periodic calculations
Started by max_sam |
0 Replies
3728 Views |
December 02, 2021, 04:59:06 PM by max_sam |
|
|
|
1 Replies
4124 Views |
August 26, 2021, 10:07:16 AM by Arnim |
|
|
|
|
intrinsic-atomic dipole moment
Started by Mohammad |
0 Replies
4395 Views |
December 05, 2020, 09:04:32 PM by Mohammad |
|
|
|
3 Replies
4792 Views |
October 22, 2020, 05:47:13 PM by jfurness |
|
|
|
|
Different results between t2x and t2x -c
Started by rkloditz |
2 Replies
4592 Views |
October 09, 2020, 11:05:06 AM by rkloditz |
|
|
|
Cube file export: erroneous shift?
Started by sheidrich |
2 Replies
7966 Views |
May 23, 2019, 05:21:46 PM by sheidrich |
|
|
|
hyperpolarizability
Started by jtravers |
1 Replies
6066 Views |
April 23, 2019, 11:27:48 AM by Arnim |
|
|
|
Set multiplicity on Turbomole
Started by Glxblt76 |
1 Replies
6015 Views |
April 23, 2019, 11:25:58 AM by Arnim |
Normal Topic
Hot Topic (More than 15 replies)
Very Hot Topic (More than 25 replies)
Locked Topic
Sticky Topic