Work

A Polarizable CASSCF/MM Approach Using the Interface Between OpenMMPol Library and Cfour

Year: 2024

Type: article

Abstract: We present a polarizable embedding quantum mechanics/molecular mechanics (QM/MM) framework for ground- and excited-state Complete Active Space Self-Consistent Field (CASSCF) calculations on molecules within complex environments, such as biological systems. These environments are modeled using the AMOEBA polarizable force field. This approach is implemented by integrating the OpenMMPol library with the CFour quantum chemistry software suite. The implementation supports both single-point energy evaluations and geometry optimizations, facilitated by the availability of analytical gradients. We demonstrate the methodology by applying it to two distinct photoreceptors, exploring the impact of the protein environment on the structural and photophysical properties of their embedded chromophores.

Source: Journal of Computational Chemistry

DOI: 10.1002/jcc.27550

Authors: Tommaso Nottoli, Mattia Bondanza, Filippo Lipparini, Benedetta Mennucci

Institution: University of Pisa

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,460

Funder: European Commission