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Re: excited states of a diatomic molecule

Alex Granovsky
gran@classic.chem.msu.su


Dear David,

The most advanced methods implemented in Firefly for this and similar
purposes are XMCQDPT2 and SOCI (second order CI). These methods are
both post-MCSCF methods. I have created a couple of samples for NO
molecule for you, they are attached.

Kind regards,
Alex Granovsky




On Sun Jan 19 '14 9:12pm, David G. wrote
----------------------------------------
>Hi

>I would like to calculate and investigate excited states of NO diatomic molecule as a starting point to learn what to do with my larger system. Actually I want to draw energy of these sates and see what a photon can do with this molecule; dissociates it or whatever else. As I know I can use MCSCF method to do so but it seems that other advanced methods were implemented in FF any comment to choose the method ? Is there any manual or example for such calculations ? at the end I want to draw a graph of energy of the states like 1A, 2E that is customary in spectroscopy text books. any example to help it ?  

>Many Thanks, David  

This message contains the 49 kb attachment
[ no_samples.rar ] NO molecule, SOCI and XMCQDPT2 samples


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