From owner-chemistry@ccl.net Thu May  7 09:14:00 2020
From: "David A Case david.case%a%rutgers.edu" <owner-chemistry%%server.ccl.net>
To: CCL
Subject: CCL: Release of Amber20 and AmberTools20
Message-Id: <-54062-200506081826-2576-TTv3DcpCgZwBb8M8qdVVzQ%%server.ccl.net>
X-Original-From: David A Case <david.case+/-rutgers.edu>
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Date: Wed, 6 May 2020 08:18:17 -0400
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Sent to CCL by: David A Case [david.case#,#rutgers.edu]

On behalf of many developers (see https://ambermd.org/contributors.html), I am
pleased to announce the release of AmberTools20 and Amber20.  These are
significant updates from previous versions.

For information about new features, downloading and installation, please
visit:

     https://ambermd.org

The updated reference manual can be viewed here:

    https://ambermd.org/doc12/Amber20.pdf

A note to those who have used previous versions: the build procedure has
changed, so be sure to consult Chapter 2 in the new Reference Manual.

Thanks to everyone who helped make this possible.

....dave case


From owner-chemistry@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>
X-Original-From: e.j.baerends%vu.nl
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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