| Subject / Started by | Replies / Views | Last post  |
||
|---|---|---|---|---|
|
|
natural charge TURBOMOLE vs Gaussian16
Started by t-iwasa |
1 Replies
4701 Views |
October 30, 2024, 05:33:37 AMby t-iwasa |
|
|
|
0 Replies
6277 Views |
August 22, 2024, 11:30:22 AM by marand |
|
|
|
|
Molecular orbitals of excited states
Started by shafikoff |
0 Replies
5005 Views |
August 21, 2024, 12:16:14 AM by shafikoff |
|
|
|
0 Replies
5096 Views |
August 16, 2024, 04:33:05 PM by eimear.madden |
|
|
|
|
hybrid functional and bandgap.
Started by Wonseok |
2 Replies
7600 Views |
August 13, 2024, 03:52:43 PM by Wonseok |
|
|
|
How to generat file47 for gennbo (NBO7)
Started by KrisR |
6 Replies
20233 Views |
March 24, 2024, 06:00:38 PM by christof.haettig |
|
|
|
Population analysis new vs old (moloch)
Started by Robin1991 |
2 Replies
10201 Views |
March 24, 2024, 05:57:16 PM by christof.haettig |
|
|
|
[HowTo] Generate NTOs from TDDFT
Started by finrod |
6 Replies
16434 Views |
December 25, 2023, 09:51:28 PM by shafikoff |
|
|
|
5 Replies
14128 Views |
November 28, 2023, 11:43:29 AM by uwe |
|
|
|
|
freeH partition function calculation
Started by Dempsey |
3 Replies
10258 Views |
July 11, 2023, 07:43:33 PM by Dempsey |
|
|
|
2 Replies
9447 Views |
May 31, 2023, 12:33:41 PM by Dempsey |
|
|
|
|
0 Replies
8855 Views |
September 15, 2022, 10:38:37 AM by t-iwasa |
|
|
|
|
TDDFT-Transition densities
Started by Pandiselvi |
1 Replies
9557 Views |
September 15, 2022, 10:35:28 AM by t-iwasa |
|
|
|
6 Replies
11704 Views |
July 11, 2022, 01:11:21 PM by prasanta13 |
|
|
|
|
plt tool mislabelling atoms with ECPs
Started by Dempsey |
1 Replies
9276 Views |
May 14, 2022, 10:18:52 PM by uwe |
|
|
|
6 Replies
13094 Views |
March 10, 2022, 01:16:19 PM by prasanta13 |
|
|
|
|
What does the output of freeH mean?
Started by Dempsey |
2 Replies
10341 Views |
March 07, 2022, 11:03:26 AM by Dempsey |
|
|
|
QTAIM for periodic calculations
Started by max_sam |
0 Replies
9006 Views |
December 02, 2021, 04:59:06 PM by max_sam |
|
|
|
1 Replies
9707 Views |
August 26, 2021, 10:07:16 AM by Arnim |
|
|
|
|
intrinsic-atomic dipole moment
Started by Mohammad |
0 Replies
9475 Views |
December 05, 2020, 09:04:32 PM by Mohammad |
Normal Topic
Hot Topic (More than 15 replies)
Very Hot Topic (More than 25 replies)
Locked Topic
Sticky Topic