Subject: Gaussian TS Problem

From: "J. Eric Slone" <[email-masked]>
Date: Wed, 09 Apr 1997 02:19:54 -0400

Hi, I'm hoping someone can shed some light on a problem we are
experiencing.  In determining a transition state of the replacement
reaction of the F in sarin (CH3P(=O)(F)OC(CH3)2) with a hydroxyl, we
have obtained different results on two different computers.  One
computer comfirms the transition state with a single imaginary
frequency, the other calculates three imaginary frequencies.  The
calculated energies are also different.  The same input is used on both
computers. 

Any ideas?

Thanks,
Eric

___________________________________________________________________

 J. Eric Slone
 Scientific Consulting Services
 5500 Holmes Run Parkway, Suite 501
 Alexandria, Virginia  22304-2851
            
 Phone:  (703) 461-7078                  mailto:[email-masked]
 Fax:    (703) 751-6639        http://www.patriot.net/users/eslone
___________________________________________________________________
  "Nature uses only the longest threads to weave her patterns, so
   each small piece of her fabric reveals the organization of the
   entire tapestry."  Richard P. Feynman