From ccl@www.ccl.net Sun Sep 29 18:58:37 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.7.5/950822.1) id SAA26425; Sun, 29 Sep 1996 18:26:21 -0400 (EDT) Received: from anugpo.anu.edu.au for Anthony.Scott@anu.edu.au by bedrock.ccl.net (8.7.6/950822.1) id SAA19730; Sun, 29 Sep 1996 18:26:20 -0400 (EDT) Received: from leonard.anu.edu.au (aps501@leonard.anu.edu.au [150.203.2.15]) by anugpo.anu.edu.au (8.7.6/8.6.12) with ESMTP id IAA07851 for ; Mon, 30 Sep 1996 08:26:18 +1000 (EST) From: Anthony P Scott Received: (aps501@localhost) by leonard.anu.edu.au (8.7.6/8.6.12) id IAA21887; Mon, 30 Sep 1996 08:26:16 +1000 (EST) Date: Mon, 30 Sep 1996 08:26:16 +1000 (EST) To: chemistry@ccl.net Subject: Harmonic Vibrational Frequencies Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Colleague, Over the last year or so many questions have been asked about suitable scaling factors that may be applied to calculated harmonic vibrational frequencies in order to obtain fundamental vibrational frequencies. We are pleased to announce that our paper on this subject has been accepted and will be in print soon. The paper: Harmonic Vibrational Frequencies: An Evaluation of Hartree-Fock, Moller-Plesset, Quadratic Configuration Interaction, Density Functional Theory and Semiempirical Scale Factors Anthony P. Scott and Leo Radom, J. Phys. Chem., 100, 16502, (1996) presents scale factors for obtaining: 1. fundamental vibrational frequencies 2. low frequency vibrations 3. zero-point vibrational energies 4. thermal contributions to: a) enthalpy b) entropy from harmonic frequencies determined at 19 levels of theory. The levels of theory are: AM1 and PM3 (fundamental vibrational frequencies only) HF/3-21G HF/6-31G(d) HF/6-31+G(d) HF/6-31G(d,p) HF/6-311G(d,p) HF/6-311G(df,p) MP2-fu/6-31G(d) MP2-fc/6-31G(d) MP2-fc/6-31G(d,p) MP2-fc/6-311G(d,p) QCISD/6-31G(d) B-LYP/6-31G(d) B-LYP/6-311G(df,p) B-P86/6-31G(d) B3-LYP/6-31G(d) B3-P86/6-31G(d) B3-PW91/6-31G(d) We hope that this paper will prove useful to you. Kind Regards, Tony Scott