Question

What software do you think is the best to study photochemical reactions?

In my case isomerization influenced by photochemistry.
I'd like to make some theorical studies about photochemical syn/anti isomerization.

Apr 21, 2012

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Diego Sampedro · Universidad de La Rioja (Spain)

Hi! You gave not enough details, but a good choice could be a CASPT2//CASSCF strategy using both Gaussian and MOLCAS.

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Hi!

You gave not enough details, but a good choice could be a CASPT2//CASSCF strategy using both Gaussian and MOLCAS.

Apr 25, 2012
Alexander Sharipov · Baranov Central Institute of Aviation Motor Development

As to programm packages appropriate for excited states calculations, I'd like to emphasize FIREFLY. Very efficient and robust CASSCF proceudre is realized there. As to 2-nd order perturbation correction methods, the original XMQDPT method is provided in FIREFLY.

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As to programm packages appropriate for excited states calculations, I'd like to emphasize FIREFLY. Very efficient and robust CASSCF proceudre is realized there. As to 2-nd order perturbation correction methods, the original XMQDPT method is provided in FIREFLY.

Oct 27, 2012