FragPT2: Multifragment Wave Function Embedding with Perturbative Interactions
Journal of Chemical Theory and Computation, vol. 21, pp. 655–669
Abstract
High Resolution Image Download MS PowerPoint Slide Embedding techniques allow the efficient description of correlations within localized fragments of large molecular systems while accounting for their environment at a lower level of theory. We introduce FragPT2: a novel embedding framework that addresses multiple interacting active fragments. Fragments are assigned separate active spaces, constructed by localizing canonical molecular orbitals. Each fragment is then solved with a multireference method, self-consistently embedded in the mean field from other fragments. Finally, interfragment correlations are reintroduced through multireference perturbation theory. Our framework provides an exhaustive classification of interfragment interaction terms, offering a tool to analyze the relative importance of various processes such as dispersion, charge transfer, and spin exchange. We benchmark FragPT2 on challenging test systems, including N 2 dimers, multiple aromatic dimers, and butadiene. We demonstrate that our method can be successful even for fragments defined by cutting through a covalent bond.
Authors 4
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Leiden University · Vrije Universiteit Amsterdam
Affiliation as printed
Instituut-Lorentz, Universiteit Leiden, Leiden 2300RA, The Netherlands
Theoretical Chemistry, Vrije Universiteit, Amsterdam 1081HV, The Netherlands
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Leiden University · Vrije Universiteit Amsterdam
Affiliation as printed
Instituut-Lorentz, Universiteit Leiden, Leiden 2300RA, The Netherlands
Theoretical Chemistry, Vrije Universiteit, Amsterdam 1081HV, The Netherlands
-
Affiliation as printed
Theoretical Chemistry, Vrije Universiteit, Amsterdam 1081HV, The Netherlands
-
Affiliation as printed
Instituut-Lorentz, Universiteit Leiden, Leiden 2300RA, The Netherlands
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