Dear all,
I'd like to calculate the intersystem crossing rate using Dalton package, for example, from S1 to T1. Now I can only get the spin orbit coupling matrix element (SOCME), but don't know how to write the command to calculate the rate. Is there a way to achieve this using Dalton? Or other packages?
To best of my knowledge, only the SOCME and phosphorescence rate can be calculated within Dalton. If the SOCMEs are given, the simplest way to calculate ISC rate is using the Macus rate formula, or MLJ formula. In the latter, you must do frequency analysis and reorganization energy decomposition. You can read the article, J. Am. Chem. Soc. 2017, 139, 4042−4051, for computation details.
On the other hand, the ORCA (version 4.2) use the perturbation theory and SOCME to calculate ISC rate. However, I do not know its accuracy.
best
Thanks Taiping. Is there any free package that can calculate both phosphorescence rate and ISC rate?
Dalton can calculate the phosphorescence rate based on the response theory, which is the most accurate methods to calculate it.
ORCA (version 4.1.0 or latter) can also calculate it based on the SOCME and perturbation theory. Those calculation need to optimize the excited state and hessian. However, analytic hessian is not supported by ORCA now. It will cost much time.
For details, you can read the ESD (excited state dynamics) module in ORCA manual.
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