Subject: G94 num. second derivatives in Ih

From: "Gert von Helden" <[email-masked]>
Date: Mon, 25 Mar 1996 11:47:47 +0100

Hi,
I am trying to do a numerical second derivative calc. on
a well known molecule in Ih symmetry (C60) using g94 and
Becke3LYP. G94 recognizes the symmetry:
 Stoichiometry    C60
 Framework group  IH[15SG(C4)]
 Deg. of freedom    2

I though that for calculating the second derivatives the
displacment of one atom in x,y,z should be enough. To my
surprise, after displacing one atom twice in x,y,z, g94
started displacing another atom. Is that necessary? Is
it due to g94's inability to correctly deal with Ih? Or
my inability to understand the problem or set options
in g94? Any suggestions on how to run the calculation?

Thanks for your time,  Gert

-- 

Gert von Helden  
Dept. of molecular and Laser Physics, University of Nijmegen, Netherlands
e-mail: [email-masked], phone: (+31) 24 3652179, fax: (+31) 24 3653311