CCL: SOC calculations



 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