Subject / Started by | Replies / Views | Last post | ||
---|---|---|---|---|
natural charge TURBOMOLE vs Gaussian16
Started by t-iwasa |
1 Replies
110 Views |
October 30, 2024, 05:33:37 AM by t-iwasa |
||
0 Replies
2754 Views |
August 22, 2024, 11:30:22 AM by marand |
|||
Molecular orbitals of excited states
Started by shafikoff |
0 Replies
1871 Views |
August 21, 2024, 12:16:14 AM by shafikoff |
||
0 Replies
1945 Views |
August 16, 2024, 04:33:05 PM by eimear.madden |
|||
hybrid functional and bandgap.
Started by Wonseok |
2 Replies
3518 Views |
August 13, 2024, 03:52:43 PM by Wonseok |
||
How to generat file47 for gennbo (NBO7)
Started by KrisR |
6 Replies
14887 Views |
March 24, 2024, 06:00:38 PM by christof.haettig |
||
Population analysis new vs old (moloch)
Started by Robin1991 |
2 Replies
6584 Views |
March 24, 2024, 05:57:16 PM by christof.haettig |
||
[HowTo] Generate NTOs from TDDFT
Started by finrod |
6 Replies
11174 Views |
December 25, 2023, 09:51:28 PM by shafikoff |
||
5 Replies
9285 Views |
November 28, 2023, 11:43:29 AM by uwe |
|||
freeH partition function calculation
Started by Dempsey |
3 Replies
6578 Views |
July 11, 2023, 07:43:33 PM by Dempsey |
||
2 Replies
6284 Views |
May 31, 2023, 12:33:41 PM by Dempsey |
|||
0 Replies
6279 Views |
September 15, 2022, 10:38:37 AM by t-iwasa |
|||
TDDFT-Transition densities
Started by Pandiselvi |
1 Replies
6647 Views |
September 15, 2022, 10:35:28 AM by t-iwasa |
||
6 Replies
7314 Views |
July 11, 2022, 01:11:21 PM by prasanta13 |
|||
plt tool mislabelling atoms with ECPs
Started by Dempsey |
1 Replies
6432 Views |
May 14, 2022, 10:18:52 PM by uwe |
||
6 Replies
8581 Views |
March 10, 2022, 01:16:19 PM by prasanta13 |
|||
What does the output of freeH mean?
Started by Dempsey |
2 Replies
7106 Views |
March 07, 2022, 11:03:26 AM by Dempsey |
||
QTAIM for periodic calculations
Started by max_sam |
0 Replies
6484 Views |
December 02, 2021, 04:59:06 PM by max_sam |
||
1 Replies
6946 Views |
August 26, 2021, 10:07:16 AM by Arnim |
|||
intrinsic-atomic dipole moment
Started by Mohammad |
0 Replies
7086 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