Re: CCL:TDDFT on G03: negative transition energies



 > 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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  Dr S.I. Gorelsky, Department of Chemistry, Stanford University
  Box 155, 333 Campus Drive, Stanford, CA 94305-5080 USA
  Phone: (650) 723-0041. Fax: (650) 723-0852.
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