Subject: MOPAC-MECI

From: Sergiusz Kwasniewski <[email-masked]>
Date: Thu, 21 Jan 1999 08:50:13 +0100 (MET)

Dear CCL'ers,

I have a question concerning the MECI calculation inside MOPAC93R2.
In the manual they mention a MECI calculation up till C.I.=8. But this
only gives good results in addition with some other keywords, like MICROS.

Now my question is the following: can I for example use a C.I.=10 or more,
in combination with CIS (is this one of the additional keywords), without
changing the NMECI parameter in SIZES? I guess that it should work quite
well, as CIS puts a big restriction on the microstates that are possibly
going to be considered. (NMECI is currently set to 11, i.e. 32 microstates
for C.I.=8 and 50 for C.I.=10).

Thanks in advance,

S. Kwasniewski

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Sergiusz P. Kwasniewski

Limburgs Universitair Centrum
Universitaire Campus, Gebouw D
3590 Diepenbeek
BELGIUM
Tel. (+32) (0)11/26.83.15
Fax. (+32) (0)11/26.83.01

e-mail:
[email-masked]

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