This contribution describes a new implementation of a general hybrid approach with a modular structure (called COBRAMM: Computations in Bologna Relating Ab‐initio and Molecular Mechanics Methods) that is able to integrate some specialized softwares 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 adiabatic/non‐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. Here we report, together with a description of the method and its implementation, some test examples on very different chemical problems, which span the wide and diversified area of chemistry (from ground to excited states topics) and show the flexibility, general applicability and accuracy of the presented hybrid approach in the modelling of complex molecular architectures.

COBRAMM: A Tunable QM/MM Approach to Complex Molecular Architectures. Modelling the Excited and Ground State Properties of Sized Molecular Systems

STENTA, MARCO;BOTTONI, ANDREA;GARAVELLI, MARCO
2007

Abstract

This contribution describes a new implementation of a general hybrid approach with a modular structure (called COBRAMM: Computations in Bologna Relating Ab‐initio and Molecular Mechanics Methods) that is able to integrate some specialized softwares 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 adiabatic/non‐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. Here we report, together with a description of the method and its implementation, some test examples on very different chemical problems, which span the wide and diversified area of chemistry (from ground to excited states topics) and show the flexibility, general applicability and accuracy of the presented hybrid approach in the modelling of complex molecular architectures.
COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1
491
505
Altoè, P.; Stenta, Marco; Bottoni, Andrea; Garavelli, Marco
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11585/59762
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