title: Hybrid approach for free energy calculations with high-level methods: application to the SN2 reaction of CHCl3 and OH- in water.
abstract: We present an approach to calculate the free energy profile along a condensed-phase reaction path based on high-level electronic structure methods for the reactive region. The bulk of statistical averaging is shifted toward less expensive descriptions by using a hierarchy of representations that includes molecular mechanics, density functional theory, and coupled cluster theories. As an application of this approach we study the reaction of CHCl3 with OH- in aqueous solution.
authors: Molecular Sciences Software Group, Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, USA. marat.valiev@pnl.gov
authors: Marat
authors: M
authors: Valiev
authors: Bruce C
authors: BC
authors: Garrett
authors: Ming-Kang
authors: MK
authors: Tsai
authors: Karol
authors: K
authors: Kowalski
authors: Shawn M
authors: SM
authors: Kathmann
authors: Gregory K
authors: GK
authors: Schenter
authors: Michel
authors: M
authors: Dupuis