Re: CCL:TDDFT on G03: negative transition energies
- From: "S.I.Gorelsky" <gorelsky /a\
stanford.edu>
- Subject: Re: CCL:TDDFT on G03: negative transition energies
- Date: Thu, 2 Jun 2005 10:09:54 -0700 (PDT)
> I have done some B3lyp TDDFT calculations on some
> transition metal complexes and I have obtained some
> negative excitation energies . Does it make sense or
> it is an error of the code? Has anyone come across the
> same problem?
This means that what you have got as a reference state in your calculation
is THE EXCITED STATE, and there is at least one lower-energy electronic
state (the TRUE ground state) at the given level of theory.
Regards,
S. Gorelsky
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