2 papers
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…
cond-mat.str-el2016
Evolutionary algorithm based configuration interaction approach
Rahul Chakraborty, Debashree Ghosh
A stochastic configuration interaction method based on evolutionary algorithm is designed as an affordable approximation to full configuration interaction (FCI). The algorithm comp…