Subject: BSSE calculations with GAMESS

From: Haydée Valdés González <[email-masked]>
Date: Thu, 24 Jan 2002 10:39:14 +0100

Dear CCL members,

I would like to run some basis set calculations with GAMESS in a SGI
machine. I have compiled the program but when I am trying to run my
jobs, they crash. The amazing thing is that the same version of GAMESS
compiled in a IBM machine works perfectly.

The error message is:

 INITIAL GUESS ORBITALS GENERATED BY HUCKEL   ROUTINE.

 ERROR!!! NORMALIZATION FACTOR=  0.00000000E+00
 FOR ATOM Z=  0 SHELL NO.  1 ITYP=   1
 (ITYP OF 1,2,3,4 MEANS AN S,P,D,F SHELL)
 CHECK BUILT IN HUZINAGA EXPONENTS AND CONT. COEFS
    4.5018000000    0.6814440000    0.1513980000
    0.0704520000    0.4078260000    0.6477520000
 EXECUTION OF GAMESS TERMINATED ABNORMALLY

I have noticed that this only happens when I set 0.0 the charge for some
atoms and I choose GUESS=HUCKEL, while if I choose GUESS=HCORE the
program runs perfectly.
The point is that I need to set GUESS=HUCKEL otherwise the SCF does not
converge.
Thanks in advance,

H. Valdes

e-mail: [email-masked]