CCL: charge transfer in the larger molecule

 Sent to CCL by: "Marc  de Wergifosse"
 [mdewergifosse###thch.uni-bonn.de]
 Dear Aashish,
 It is possible to print charge transfer numbers with Theodore script
 (https://theodore-qc.sourceforge.io/) coupled to the stda
 program
 (https://github.com/grimme-lab/stda). See J. Chem. Phys.
 2014, 141, 024106 and J.
 Chem. Phys. 2014, 141, 024107 for information about these numbers.
 But this is not coupled with orca.
 If you are interested, I can write you a small howto to show you how to do it.
 I could also implement this easily in stda in the future because everything is
 already there but for response vectors (in RespA see 10.1021/acs.jctc.0c00990).
 It is just a bit of rewriting for excited states.
 Best wishes,
 Marc
 > "Aashish Bhatt aashish.ph16221**inst.ac.in"  wrote:
 >
 > Sent to CCL by: Aashish Bhatt [aashish.ph16221!A!inst.ac.in]
 > --00000000000055ab5c05bee8499a
 > Content-Type: text/plain; charset="UTF-8"
 >
 > I am using orca for the sTD-DFT calculation. I am looking at the charge
 > transfer from one side to another side or vice versa. My system has 382
 > atoms and it's difficult for me to apply CDFT or Marcus theory to get
 > charge transfer.
 > Is there any other way to get a charge transfer or identify the charge
 > source?
 >
 >
 > Best Regards
 >
 > Aashish
 >
 > --00000000000055ab5c05bee8499a
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 > Content-Transfer-Encoding: quoted-printable
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 > --00000000000055ab5c05bee8499a--
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