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 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.
Altoè, P., Stenta, M., Bottoni, A., Garavelli, M. (2007). COBRAMM (part 1): a Tunable QM/MM Approach to Chemical Reactivity, Structure and Physico-Chemical Properties Prediction. New York : American Institute Of Physics [10.1063/1.2836177].
COBRAMM (part 1): a Tunable QM/MM Approach to Chemical Reactivity, Structure and Physico-Chemical Properties Prediction
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 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 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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
