3 papers
physics.chem-ph2025
Natural Excitation Framework for Defining the External Space: Uncontracted and Internally Contracted Multireference Nonorthogonal Wavefunction Theories
Matheus M. F. Moraes, Lee M. Thompson
In this communication, we examine new formalisms for the construction of the external space when correlating reference wavefunctions built from nonorthogonal determinant expansions…
physics.chem-ph2024
Delving into the Catalytic Mechanism of Molybdenum Cofactors: A Novel Coupled Cluster Study
Marta GaÅyÅska, Matheus Morato F. de Moraes, PaweÅ Tecmer +1
In this work, we use modern electronic structure methods to model the catalytic mechanism of different variants of the molybdenum cofactor (Moco). We investigate the dependence of…
physics.chem-ph2024
Toward Reliable Dipole Moments without Single Excitations: The Role of Orbital Rotations and Dynamical Correlation
Rahul Chakraborty, Matheus Morato F. de Moraes, Katharina Boguslawski +3
The dipole moment is a crucial molecular property linked to a molecular system's bond polarity and overall electronic structure. To that end, the electronic dipole moment, which re…