W:partition functions/gaussian
- From: "kono, , lemke" <klemke04_at_yahoo.com>
- Subject: W:partition functions/gaussian
- Date: Tue, 14 Jun 2005 08:15:36 -0400
hello,
a question regarding vibrational contributions to the partition function in
gaussian. gaussian lists
two values for vibrational contribtutions to the partition function, one with
zero of energy being the
bottom of the well (BOT) , the other for the first vibratonal level (V=0). are
both of these values
calculated by default for 298.15K and 1bar?
thanks
kono