I am doing a tddft single point calculation with double hybdrid functional in G09. Is it possible to do such calculation?

23 September 2022 1 2K Report

I am using double hybrid functional b2plyp, b2plyp-d3 for single point excited state calculation with TDDFT method in Gaussian09. It is showing this error:

"No CIS or TD with Post-SCF methods."

Why is this showing so?

Please reply.

Tian Lu

Gaussian doesn't support TDDFT with double-hybrid functionals. ORCA is recommended for this purpose.

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