Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 14, Issue 19, Pages 6672-6687Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp40090a
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Funding
- Lundbeck Foundation
- Danish Natural Science Research Council
- Danish national research foundation
- DCSC (Danish Center for Super Computing)
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This perspective addresses selected recent developments in the theoretical calculation of vibrational spectra, energies, wave functions and properties. The theoretical foundation and recently developed computational protocols for constructing hierarchies of vibrational Hamiltonian operators are reviewed. A many-mode second quantization (SQ) formulation is discussed prior to the discussion of anharmonic wave functions. Emphasis is put on vibrational self-consistent field (VSCF) based methods and in particular vibrational coupled cluster (VCC) theory. Other issues are also reviewed briefly, such as inclusion of thermal effects, response theoretical calculation of spectra, and the difficulty in treating dense spectra.
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