From owner-chemistry@ccl.net Mon Sep 25 04:01:00 2023
From: "Christoph Riplinger christoph.riplinger(0)gmail.com" <owner-chemistry]|[server.ccl.net>
To: CCL
Subject: CCL: Conical intersection calculation using TDDFT
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X-Original-From: Christoph Riplinger <christoph.riplinger!^!gmail.com>
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Date: Mon, 25 Sep 2023 09:59:34 +0200
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Sent to CCL by: Christoph Riplinger [christoph.riplinger]![gmail.com]
Hi Anuj,

TDDFT cannot properly handle conical intersections, but still you get 
some reasonable results.

Spin-flip TD-DFT can handle conical intersections. It is implemented in 
ORCA. Please check section "8.3.12 Conical Intersection Optimization" of 
the manual for ORCA 5.0.4. There is a step-by-step explanation, with 
examples. You can download ORCA for free at https://orcaforum.kofo.mpg.de/ .

Christoph

On 9/22/23 17:07, Anuj Tripathi tranuj() gmail.com wrote:
> Sent to CCL by: "Anuj   Tripathi" [tranuj*_*gmail.com]
> Hi all
> I am new to computational photochemistry. My question is how to determine
> conical intersection using TDDFT (wish to know step by step calculation).
> Any suggestions will be highly appreciable.
>
> Anuj Tripathi
> tranuj*o*gmail.com>
>