Delving into the catalytic mechanism of molybdenum cofactors: a novel coupled cluster study

Gałyńska, Marta; de Moraes, Matheus Morato F.; Tecmer, Paweł; Boguslawski, Katharina

doi:10.1039/d4cp01500b

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d4cp01500b

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Delving into the catalytic mechanism of molybdenum cofactors: a novel coupled cluster study

Marta Gałyńska,

Matheus Morato F. de Moraes,

Paweł Tecmer

et al.

Abstract: In this work, we use modern electronic structure methods to model the catalytic mechanism of different variants of the molybdenum cofactor (Moco).

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Linear Response pCCD-Based Methods: LR-pCCD and LR-pCCD+S Approaches for the Efficient and Reliable Modeling of Excited State Properties

Ahmadkhani,

Boguslawski,

Tecmer

2024

J. Chem. Theory Comput.

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In this work, we derive working equations for the linear response pair coupled cluster doubles (LR-pCCD) ansatz and its extension to singles (S), LR-pCCD+S. These methods allow us to compute electronic excitation energies and transition dipole moments based on a pCCD reference function. We benchmark the LR-pCCD+S model against the linear response coupled-cluster singles and doubles method for modeling electronic spectra (excitation energies and transition dipole moments) of the BH, H 2 O, H 2 CO, and furan molecules. We also analyze the effect of orbital optimization within pCCD on the resulting LR-pCCD+S transition dipole moments and oscillator strengths and perform a statistical error analysis. We show that the LR-pCCD+S method can correctly reproduce the transition dipole moments features, thus representing a reliable and cost-effective alternative to standard, more expensive electronic structure methods for modeling electronic spectra of simple molecules. Specifically, the proposed models require only mean-field-like computational cost, while excited-state properties may approach the CCSD level of accuracy. Moreover, we demonstrate the capability of our model to simulate electronic transitions with non-negligible contributions of double excitations and the electronic spectra of polyenes of various chain lengths, for which standard electronic structure methods perform purely.

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Linear Response pCCD-Based Methods: LR-pCCD and LR-pCCD+S Approaches for the Efficient and Reliable Modeling of Excited State Properties

Ahmadkhani,

Boguslawski,

Tecmer

2024

J. Chem. Theory Comput.

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show abstract

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Delving into the catalytic mechanism of molybdenum cofactors: a novel coupled cluster study

Abstract: In this work, we use modern electronic structure methods to model the catalytic mechanism of different variants of the molybdenum cofactor (Moco).

Cited by 1 publication

References 110 publications

Linear Response pCCD-Based Methods: LR-pCCD and LR-pCCD+S Approaches for the Efficient and Reliable Modeling of Excited State Properties

Linear Response pCCD-Based Methods: LR-pCCD and LR-pCCD+S Approaches for the Efficient and Reliable Modeling of Excited State Properties

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