interpretation of ccsd excited state

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Posts: 35
Joined: 10 Jan 2014, 07:05
First name(s): kaushik
Last name(s): hatua
Affiliation: IIEST India
Country: India

interpretation of ccsd excited state

Post by kaushikhatua » 09 Aug 2014, 04:28

Hi all
I have carried out a excited state calculation within ccsd formalism of lowest 5 electronic excited states. Lowest energy transition has been determined by oscillator strength. To see the dominant orbitals involved in virtual transition I check the output files where maximum amplitude corresponds to transition between HOMO and some inner orbitals. I don't understand how transition occurs in such a orbital which is already occupied. Any help or interpretation of ccsd excited state calculations will be appreciated.

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