Subject: CI calculation for CuO

From: [email-masked]
Date: Thu, 13 Jun 2002 14:58:21 -0500 (CDT)

TO WHOM THIS MAY CONCERN:

I WAS WONDERING WHAT WAS WRONG WITH THE WAY THIS INPUT FILE WAS SET UP FOR 
G98. I HAVE BEEN HAVE PROBLEMS WITH THIS PARTICULAR ONE. I HAVE TRIED 
DIFFERENT KEYWORDS BUT NOTHING SEEMS TO BE WORKING.
     THE INPUT FILE IS ATTACHED.

COREY RICE
SIUE
CHEMISTRY DEPT.
[email-masked]
%mem=210Mb
#p UCIS=(maxcycle=3000,NStates=15)/6-311(d) 
TransitionDensities
FormCheck=(All) Pop=(NPA,Regular)
scf=(QC,maxcycle=5000) IOp(9/40=5)

> from cuo
 
    0    2
O 0   -1.013351   -0.285889    0.293335
Cu 0    1.013336    0.285889   -0.293320