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physics.chem-ph2026
Frozen density embedding with pCCD electron densities
Rahul Chakraborty, Paweł Tecmer
The pair-coupled-cluster doubles (pCCD) method has emerged as a viable approach for quantum-chemical studies of strongly correlated systems. Despite its lower formal scaling (O(N$^…
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…