Focusing only on a part of special interest in vibrational spectra is a promising way to reduce the computational effort for the calculation of such spectra. One such approach is the so-called “Intensity-Tracking”, which can be used to selectively converge high-intensity bands in vibrational spectra. It has been presented for, e.g., Infrared and Raman (optical activity) spectroscopy using the concept of intensity-carrying modes. Other directions have dealt with relativistic quantum chemistry or subsystem density functional theory for the calculation of local properties.
- Luber, S.; Neugebauer, J.; Reiher, M. Intensity-Tracking for Theoretical Infrared Spectroscopy of Large Molecules J. Chem. Phys. 2009, 130, 064105.
- Luber, S.; Reiher, M.; Intensity-carrying modes in Raman and Raman optical activity spectroscopy ChemPhysChem 2009, 10, 2049-2057.
- Luber, S.; Malkin Ondík, I.; Reiher, M. Electromagnetic fields in relativistic one-particle equations Chem. Phys. 2009, 356, 205-218.
- Luber, S. Local Electric Dipole Moments for Molecular Periodic Systems via Density Functional Theory Embedding J. Chem. Phys. 2014, 141, 234110.