Interpolated variational transition state theory

Gonzalez-Lafont A, Troung TN, Truhlar DG (1991) Interpolated variational transition-state theory practical methods for estimating variational transition-state properties and tunneling contributions to chemical reaction rates from electronic structure calculations, J Phys Chem 95 8875-8894... 

Interpolated Variational Transition-State Theory Practical Methods for Estimating Variational Transition-State Properties and Tunneling Contributions to Chemical Reaaion Rates from Electronic Structure Calculations. 

INTERPOLATED VARIATIONAL TRANSITION STATE THEORY (IVTST)... 

We have developed another approach to direct dynamics that we call interpolated variational transition state theory (IVTST) [55]. In this approach we carry out electronic structure calculations, including energies, gradients, and hessians, at the reactants. 

Interpolated variational transition state theory by mapping (IVTST-M) " is simpler than MCMM in that it does not involve molecular mechanics. 

Interpolated Variational Transition-State Theory by Mapping. 

Energy derivatives are essential for the computation of dynamics properties. There are several dynamics-related methods available in gamess. The intrinsic reaction coordinate (IRC) or minimum energy path (MEP) follows the infinitely damped path from a first-order saddle point (transition state) to the minima connected to that transition state. In addition to providing an analysis of the process by which a chemical reaction occurs (e.g. evolution of geometric structure and wavefunction), the IRC is a common starting point for the study of dynamics. Example are variational transition state theory (VTST [55]) and the modified Shepard interpolation method developed by Collins and co-workers... 

A, 106,4957 (2002). Interpolated Algorithm for Large-Curvature Tunneling Calculations of Transmission Coefficients for Variational Transition State Theory Calculations of Reaction Rates. 

Variational Transition-State Theory and Semiclassical Tunneling Calculations With Interpolated Corrections A New Approach to Interfacing Electronic Stmcture Theory and... 

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