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Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations
Ove Christiansen
Physical Chemistry Chemical Physics Pub Date : 03/15/2012 00:00:00 , DOI:10.1039/C2CP40090A
Abstract

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.

Graphical abstract: Selected new developments in vibrational structure theory: potential construction and vibrational wave function calculations
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