TheRate TheRate (Theoretical Rates) allows thermal and vibrational-state selected rate constants of unimolecular and bimolecular gas-phase reactions to be calculated directly from an ab initio and/or densitiy functional electronic structure theory. The calculations are based on variational transition state theory augmented by several multidimensional semiclassical tunneling approximations. TheRate was designed to be an advanced research tool, as well as a teaching tool for courses in applied quantum chemistry and kinetics.

Current Version:   1.1 License Type:   Free, registration required

Home Site: http://therate.hec.utah.edu/ Source Code Availability:   Yes Available Binary Packages: Debian Package:   No RedHat RPM Package:   No Other Packages:   ?? Targeted Platforms: TheRate is written in Java and runs on any complete Sun JDK 1.1 specification system Software/Hardware Requirements: Java/JDK, TheRate uses the output from Gaussian 94 as input.

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