From owner-chemistry%!at!%ccl.net Thu May  7 13:31:00 2020
From: "e.j.baerends- -vu.nl" <owner-chemistry ~~ server.ccl.net>
To: CCL
Subject: CCL: SOC calculations
Message-Id: <-54063-200507132947-18596-w4tUXVfBNyCTL+PbHV8l4A ~~ server.ccl.net>
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Date: Thu, 07 May 2020 13:29:46 -0400
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Sent to CCL by: e.j.baerends],[vu.nl
> From: "Baerends, E.J." <e.j.baerends:_:vu.nl>
Subject: Re: CCL: SOC calculations
Date: 6 May 2020 at 21:16:35 CEST
To: CCL Subscribers <chemistry:_:ccl.net>


This is more like a question for the ADFlist, where you can get expert help.

A first answer is:

Include in the input of ADF:
relativistic scalar ZORA
SOPERT
Print SOMatrix
Excitations
End
See also:
https://www.scm.com/doc/ADF/Input/Excitation_energies.html#perturbative-inclusion-of-spin-orbit-coupling


yours,
Evert Jan Baerends

 

On 4 May 2020, at 20:31, Seyhan Salman ssalman!^!cau.edu <owner-chemistry:_:ccl.net>
wrote:


Sent to CCL by: "Seyhan  Salman" [ssalman.:.cau.edu]
Hi all,
How do you calculate Spin-orbit-coupling between the excited singlet (S1) and 
triplet (T1) states using ZORA and ADF program?

Thank you.
Seyhan