凝縮系の熱力学量の高精度量子化学計算

中井 浩巳

doi:10.11545/ciqs.2014.0_S1

37th Symposium on Chemical Information and Computer Sciences, Toyohashi

DOI https://doi.org/10.11545/ciqs.2014.0_S1

Conference information

Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Society of Computer Chemistry, Japan, Japanese Society for Information and Systems in Education (Approaval)

Invited Lecture

Accurate quantam chemical calculation of thermochemical property in the condensed phase

*Hiromi Nakai

Author information

Keywords: quantum chemical calculation, condensed-phase thermodynamics, Gibbs energy, entropy, enthalpy

CONFERENCE PROCEEDINGS FREE ACCESS

Pages S1

Details

Abstract

Thermodynamics in the condensed phase is a challenging target of the present quantum chemistry. Because the widely-spread quantum chemical programs such as Gaussian and GAMESS adopt the ideal gas model (IGM) even for the liquid systems. We have recently proposed a novel approach, named harmonic salvation model (HSM), to properly treat the condensed phase. In the presentation, I will explain the theoretical aspects and introduce several applications of HSM.

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