Excited state characterization by default

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Posts: 23
Joined: 09 Mar 2015, 15:28
First name(s): Daniel Henrik
Last name(s): Friese
Affiliation: Scientist
Country: Norway

Excited state characterization by default

Post by danielhfriese » 22 May 2015, 08:25


At our department we had a discussion about the characterization of excited states some weeks ago. For most quantum chemistry programs it is common that after the determination of excitation energies the characterization of the excited state is printed by default (i.e. the contributions of the orbital transitions). In the coupled cluster part of Dalton this is also the case but it is missing for the SCF/MCSCF-part. State characterizations can only be obtained by increasing the print level which makes the output larger and messier. I would therefore recommend that excited state characterizations should be printed by default. The main reason for this is that in general an excited state calculation is more or less useless if you don't know of what kind the excited state actually is, especially if you compare different molecules, methods basis sets or whatsoever.

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