Subject: re. CCL:increasing optimization cycles in Mopac

From: "James J. P. Stewart" <jstewart-.at.-fujitsu.com>
Date: Wed, 14 Jan 2004 17:18:39 -0700

>Rajarshi Guha  asks:

>Hi,
>   I'm trying to do a geometry optimization with Mopac 7.04. The keywords
>I have specified are
>
>pm3 t=999999.9  ef hess=1 mmok let gnorm=
>
>However the cacluation does not end properly and I get the error:
>
>EXCESS NUMBER OF OPTIMIZATION CYCLES
>
>Looking through the Mopac manual I dont see anyway to increase the
>number of optimization cycles. Does anybody know how can I increase the
>number of cycles so that I can achieve the SCF field?

Optimization cycles in MOPAC refer to geometry optimization, not to 
generating a self-consistent field.  The job is apparently running 
correctly.  I forget if MOPAC 7 supported the keyword "CYCLES=n", but you 
might try adding "CYCLES=99999"

Jimmy Stewart