Subject: CCL:M:COSMO

From: Piotr Paneth <[email-masked]>
Date: Fri, 5 Jan 1996 15:18:39 +0100 (MET)

Hi All:
need help on the following problem; I'm trying to use the COSMO solvation 
model on a claster of two molecules.  My MOPAC93 is compiled for 200 heavy and
200 light atoms. Optimization quits however with the following message:
NPS GREATER THAN MAXNPS, USE SMALLER NSPA
this problem remains till NSPA is set al low as 5, then the error reads:
VALUE OF NPPA NOT ALLOWED:  IT MUST BE 10*3**K*4**L+2
The system has charge of +1, when instead of setting charge a counterion 
is added the message changes to:
PARAMETER LENABC MUST BE INCREASED FOR THIS SYSTEM
Evidently parameters specific to cosmo subroutine have to be changed, 
which do not appear in SIZES. I'd appreciate help on how to change these 
reasonably or how to calculate what they should be.
Please, respond to [email-masked] (note that 
ppaneth1=ppaneth"one" and not ppaneth"el"
Thanks in advance,
Piotr Paneth