Wave Function Analysis Tools

Q-Chem offers a state-of-the-art toolbox for analysis and visualization of the excited states, automatic assignment of their properties, comparisons among different computational methods, and deriving deeper insight into the underlying physics.

NTO-119
Hole and particle NTOs for the lowest bright excited state of uracil
NTO-120

Wavefunction analysis 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

  • Extensions to molecular properties, non-linear spectroscopies, and resonances

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

TDM
Transition density and transition dipole moment
ESP

Electrostatic potential of the transition density, responsible for exchange splitting