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20202024
most citedPythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics

42 citations · 135 across the 5 of their papers we have counts for

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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…