Ab Initio Quantum Chemical Software for Fast and Accurate Calculations on Transition-Metal-Containing Systems

摘要

This project seeks to develop user-friendly and highly effective software for chemists, biochemists and materials scientists that will allow routine application of very accurate quantum chemical methods to complex metal-containing systems, including organometallic molecules, transition-metal clusters, and compounds containing rare earth metals. This novel software, based upon Jaguar, Schrodinger's existing electronic-structure program, incorporates chemical rules and intuition about metal-containing systems into the initial-guess wavefunction, resulting in far more reliable SCF convergence. New features make it easy, practical and chemically intuitive for expert and non-expert users of electronic-structure software to run complicated calculations on metal-containing systems. The combination of automation, user control, and quantum chemical accuracy promised by the software offer a huge advance over existing programs.