Subject: Energy value for a specific initial orbital set

From: "Marta Forés i Bocsh" <[email-masked]>
Date: Fri, 04 Dec 1998 18:10:39 +0100

Dear CCL,

We need to get the UB3LYP energy of a molecule with a specific guess
obtained from a previous calculation. In GAUSSIAN, there is an option
scf(maxcyc=N) that allows to specify the number of scf cycles (N) you
want. If N=-1 the program does not do any scf cycle and gives you
directly the nuclear energy, if N=0 the program does as many cycles as
it is necessary to have the energy converged and if N=1 one gets the
energy obtained after doing the second scf cycle (and with the #P option
it does not give you the electronic energy difference between the two
first cycles, which would permit you to know the fist energy value) Does
anybody know if there is any way to obtain the energy value for a
specific initial orbital set (obtained from a guess=read commend).

Thank you in advance.

Marta

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Marta Forés i Bosch
Institut de Química Computacional
Universitat de Girona
Campus Montilivi
17071 Girona, CATALONIA (Spain)
Voice +34.972.41.83.58
FAX +34.972.41.83.56
e-mail: [email-masked]
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