Re: CCL:conformer population

["Phillip D. Matz" <matz # - at - # wsunix.wsu.edu>]

Hello!
 The single-point energy should not be used to calculate Boltzmann
 distributions. The zero-point energy (ZPE) for each conformer must be
 included along with the single-point energies to be used in a Boltzmann
 population distribution model.  This would not be the case if the ZPE were
 identical between conformers, unfortunately the ZPE is different between
 conformers so it must be included.
 Respectfully,
 Phillip Matz
 matz # - at - # wsunix.wsu.edu
 ----- Original Message -----
 From: "Ji Hai-tao" <caddk # - at - # online.sh.cn>
 To: <chemistry # - at - # ccl.net>
 Sent: Thursday, November 09, 2000 6:10 AM
 Subject: CCL:conformer population
 > Hi,CCLers!
 > I want to calculate the population of some conformer.I know that
 > Boltzmann law is needed.As the conformers have been calculated by
 > ab initio Single Point Energy calculation.but I don't know if T=298K,
 > R=8.31.Whether I should make frequency calculation so that I can get
 > some thermodynamic value?Can the single point energy be used directly?
 > then what are the values for R and T?
 >
 >
 > Song Yunlong
 > songyunlong # - at - # 263.net
 >
 >
 >
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