Journal
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
Volume 9, Issue 4, Pages -Publisher
WILEY
DOI: 10.1002/wcms.1406
Keywords
coupled cluster theory; local correlation; natural orbitals; response theory
Funding
- Division of Advanced Cyberinfrastructure [1450169]
- Division of Chemistry [1465149]
- Research Council of Norway [262695, 261873]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1465149] Funding Source: National Science Foundation
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We review the current state of reduced-scaling electron correlation methods, particularly coupled-cluster theory for the simulation and prediction of molecular response properties. The successes of local-coupled-cluster and related approaches are well known for reaction energies, thermodynamic constants, dipole moments, and so forth-properties that depend primarily on the quality of the ground-state wave function. However, much more challenging are higher-order properties such as polarizabilities, hyperpolarizabilities, optical rotations, magnetizabilities, and others that also require accurate representation of the derivative of the wave function to external electromagnetic fields. We discuss a range of methods for improving the correlation domains of such perturbed wave functions, including the use of perturbation-aware natural orbitals that are customized for the property of interest. In addition, we consider the viability and potential of promising, but stillemerging methods such as stochastic and real-time coupled-cluster approaches, for which the localizability of the field-dependent wave function may be more controllable than for conventional response theory. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Theoretical and Physical Chemistry > Spectroscopy Software > Quantum Chemistry
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