Is it possible to do DeltaSCF calculations with Gaussian?

Charles Smith @Charles-Smith-84

12 January 2025 1 9K Report

Good morning,

I need to perform some DeltaSCF calculations. Does anyone happen to know if it's possible to do them with Gaussian?

I thank everyone who takes the time to reply.

Aqeel A. Hussein

Dear Charles,

I guess you can. ΔSCF can be used to calculate the energy difference between the ground state and an excited state by optimizing the SCF for each state separately. For instance, if the system is singlet, then you should optimize your system on the S0 and S1; then check the SCF energy difference between the two.

I hope this help..

Best Wishes

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