Accurate First Principles Model Potentials for Intermolecular Interactions

TitleAccurate First Principles Model Potentials for Intermolecular Interactions
Publication TypeBook Chapter
Year of Publication2013
AuthorsGordon MS, Smith QA, Xu P, Slipchenko LV
EditorJohnson MA, Martinez TJ
Book TitleAnnual Review of Physical Chemistry, Vol 64
CityPalo Alto
PublisherAnnual Reviews
Volume64
Pages553-578
Series TitleAnnual Review of Physical Chemistry
ISBN Number0066-426X978-0-8243-1064-6
Accession NumberWOS:000321771600025
Keywordsab-initio, adapted, AQUEOUS-SOLUTION, CALCULATIONS, charge transfer, CHARGE-TRANSFER, closed-shell molecules, dispersion, effective fragment method, effective fragment potential, EFP, energy decomposition analysis, EXCHANGE, molecular-orbital methods, perturbation-theory, QM/EFP, quantum-mechanical, repulsion, water clusters
Abstract

The general effective fragment potential (EFP) method provides model potentials for any molecule that is derived from first principles, with no empirically fitted parameters. The EFP method has been interfaced with most currently used ab initio single-reference and multireference quantum mechanics (QM) methods, ranging from Hartree-Fock and coupled cluster theory to multireference perturbation theory. The most recent innovations in the EFP model have been to make the computationally expensive charge transfer term much more efficient and to interface the general EFP dispersion and exchange repulsion interactions with QM methods. Following a summary of the method and its implementation in generally available computer programs, these most recent new developments are discussed.

URL<Go to ISI>://WOS:000321771600025
DOI10.1146/annurev-physchem-040412-110031
AbbreviationAnnu. Rev. Phys. Chem.