Subject: G92 corrections to the enthalpy

From: <[email-masked]>
Date: Wed, 19 Apr 1995 16:21:24 -0400

The solution to the mystery of the irreproducible numbers in G92:

The key is in a footnote on pg. 115 of Foresman and Frisch "Exploring
Chemistry with Electronic Structure Methods" where it says that the zero
point energy is
folded into the vibrational part of the H-H(0).  I was assuming that the
corrections listed in the G92 output table under the heading "thermal
energies"were the H-H(0) corrections (they are for the translational and
rotational parts) and was adding in the  zero point energy separately. 
Since the G92 documentation refers you to the equations in McQuarrie --
where ZPE is NOT considered part of the thermal energy, but an entirely
separate correction term -- my assumption seemed reasonable.  Mystery
solved - thanks to all who responded!

Michelle M. Francl
Associate Professor of Chemistry
Bryn Mawr College
Bryn Mawr, PA 19010

Phone:  610-526-5108
FAX:  610-526-5086
Internet: [email-masked]