We reexamine ΔCCSD, a state-specific coupled-cluster (CC) with single and double
excitations (CCSD) approach that targets excited states through the utilization of non-Aufbau …

Symmetry provides a powerful machinery to classify, interpret, and understand quantum-
mechanical theories and results. However, most contemporary quantum chemistry packages …

Strong magnetic fields such as those found on white dwarfs have significant effects on the
electronic structures of atoms and molecules. However, the vast majority of molecular …

A general scheme is presented to extend semiempirical methods to include the effects of
arbitrary strength magnetic fields, while maintaining computational efficiency. The approach …

The first finite basis set implementation of the real-time time-dependent self-consistent field
method in a dynamic (time-dependent) magnetic field using London atomic orbitals (LAOs) …