COBRAMM (part 1): a Tunable QM/MM Approach to Chemical Reactivity, Structure and Physico-Chemical Properties Prediction

摘要

This contribution describes a new implementation of a general hybrid approach with a modular structure (called COBRAMM: Computations at Bologna Relating Ab-initio and Molecular Mechanic Methods) that is able to integrate some specialized programs and acts as a flexible computational environment, thus increasing the flexibility/efficiency of both QM and MM, and QM/MM calculations. Specifically, QM/MM ground and excited states geometry optimizations, frequency calculations, conical intersection searches and adiabaticon-adiabatic molecular dynamics can be performed on a large molecular system, that can be split up to three different layers corresponding to different levels of accuracy.