Analysis of Excited-state Wave Functions

An extended wave-function analysis toolbox enables visualization of the excited states, automatic assignment of their properties, comparisons among different computational methods, and deeper insight into the underlying physics.

Features include:

• Natural transition orbitals (NTOs) and attachment-detachment densities for a compact visualization of electronic transitions;

• Statistical analysis of spatial distributions to identify charge-transfer and Rydberg states;

• Transferability among various computational methods (ADC, EOM-CC, TDDFT) for benchmarking excited-state calculations;

• Computation of various electrostatic potentials to visualize energetic contributions to the excitation;

• Extension to molecular properties, non-linear spectroscopies, and resonances;

• Interface with the TheoDORE program for automatic state assignment and extended plotting capabilities.

Transition density and transition dipole moment

*Electrostatic potential of the transition density, responsible for exchange splitting *