CCL:G: Gaussian ZINDO ground state
- From: Jens Spanget-Larsen <spanget]=[ruc.dk>
- Subject: CCL:G: Gaussian ZINDO ground state
- Date: Thu, 12 Nov 2009 11:17:28 +0100
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 >--<
------------------------------------------------------
JENS SPANGET-LARSEN Office: +45 4674 2710
Dept. of Science (18.1) Fax: +45 4674 3011
Roskilde University Mobile: +45 2320 6246
P.O.Box 260 E-Mail: spanget**ruc.dk
DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget
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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.>