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#1 Re: Quantum Chemistry » ORCA transition dipole moments between SOC excited states » 2020-02-10 07:56:11
Dear Tian
Thanks. I was using the version 3.6. Version 3.7 (dev) is working now (though I have not checked it completely at least it didn't halt).
Kind regards
Halil
#2 Re: Quantum Chemistry » ORCA transition dipole moments between SOC excited states » 2020-02-10 04:40:30
Dear Tian
Many thanks.
I exactly copied the input you pasted and run it and obtained the ORCA output without error. Then I followed the instructions from here http://sobereva.com/wfnbbs/viewtopic.php?id=72 . Unfortunately, it still doesn't recognize the ORCA output and halts unexpectedly. It says it is a Gaussian output. ORCA version is Program Version 4.2.1 - RELEASE -
Kind regards
Halil
#3 Re: Quantum Chemistry » ORCA transition dipole moments between SOC excited states » 2020-02-07 08:13:25
Hi Tian
Many thanks for your response. I have actually tried to do so by following your post here http://sobereva.com/wfnbbs/viewtopic.php?id=72 .
I tried with Windows version of multiwfn and orca 4.2. It doesn't recognize the orca output and halts the program unexpectedly.
But maybe I should modify the code a little bit.
Kind regards
Halil
#4 Quantum Chemistry » ORCA transition dipole moments between SOC excited states » 2020-02-06 02:57:50
- ahk2020
- Replies: 9
Hi
I would like to calculate the rates between SOC excited states (i.e. mixed singlets and triplets states after including spin-orbit coupling effect) which require transition dipole moments (TDM) between these SOC excited states. I believe if one has the TDMs between singlet states and triplet states, he/she can calculate the TDMs between SOC excited states. Is there anyone with some clue of how to do that with ORCA and Multiwfn?
Many thanks and kind regards
Halil
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