CCL:G: Gaussian ZINDO ground state



 Sent to CCL by: Jens Spanget-Larsen [spanget_-_ruc.dk]
 Dear Bahman,
 
the ZINDO-CIS ground state is identical to the SCF ground state. According to the Brillouin theorem, singly excited electronic configurations do not interact with the Hartree-Fock-SCF ground configuration. Doubly and higher excited configurations may mix with the ground configuration and lower the calculated ground state energy; this amounts to a consideration of electronic correlation effects.
 Yours, Jens >--<
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  JENS SPANGET-LARSEN         Office:      +45 4674 2710
  Dept. of Science (18.1)     Fax:         +45 4674 3011
  Roskilde University         Mobile:      +45 2320 6246
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 Bahman Roostaei bahman.roostaei|a|utsa.edu wrote:
 
 Sent to CCL by: "Bahman  Roostaei" [bahman.roostaei,,utsa.edu]
 Hi everybody,
 
As a newly entered individual into this field, I am trying to clear out some concepts for myself. My confusion is in Gaussian Zindo. The Gaussian Zindo includes some sort of CI calculation. Why Gaussian does not report the CI coefficients for the first eigenstate of the CI Hamiltonian ? it always starts with reporting the CI coefficients of the first excited state. am I missing something here ? is it because the ground state of the Zindo-CI is the same as HF ground state ? If that's true why the SCF density is not diagonalized in the output?
  Thanks.
 Bahman.>