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Title Implementation and applications of density-fitted symmetry-adapted perturbation theory
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Date Accessioned
Degree PhD
Discipline/Department Chemistry and Biochemistry
Degree Level doctoral
University/Publisher Georgia Tech
Abstract Noncovalent interactions play a vital role throughout much of chemistry. The understanding and characterization of these interactions is an area where theoretical chemistry can provide unique insight. While many methods have been developed to study noncovalent interactions, symmetry-adapted perturbation theory (SAPT) stands out as one of the most robust. In addition to providing energetic information about an interaction, it provides insight into the underlying physics of the interaction by decomposing the energy into electrostatics, exchange, induction and dispersion. Therefore, SAPT is capable of not only answering questions about how strongly a complex is bound, but also why it is bound. This proves to be an invaluable tool for the understanding of noncovalent interactions in complex systems. The wavefunction-based formulation of SAPT can provide qualitative results for large systems as well as quantitative results for smaller systems. In order to extend the applicability of this method, approximations to the two-electron integrals must be introduced. At low-order, the introduction of density fitting approximations allows SAPT computations to be performed on systems with up to 220 atoms and 2850 basis functions. Higher-orders of SAPT, which boasts accuracy rivaling the best theoretical methods, can be applied to systems with over 40 atoms. Higher-order SAPT also benefits from approximations that attempt to truncate unneccesary unoccupied orbitals.
Subjects/Keywords Molecular interactions; Noncovalent interactions; Molecular recognition; SAPT; Perturbation (Mathematics); Quantum chemistry; Chemistry, Physical and theoretical
Contributors Sherrill, C. David (Committee Chair); Bongiorno, Angelo (Committee Member); Brown, Kenneth R. (Committee Member); Harvey, Stephen C. (Committee Member); Liotta, Charles L. (Committee Member); Whetten, Robert L. (Committee Member)
Country of Publication us
Record ID handle:1853/42699
Repository gatech
Date Indexed 2020-01-03
Issued Date 2011-07-20 00:00:00
Note [degree] PhD; [advisor] Committee Chair: Sherrill, C. David; Committee Member: Bongiorno, Angelo; Committee Member: Brown, Kenneth R.; Committee Member: Harvey, Stephen C.; Committee Member: Liotta, Charles L.; Committee Member: Whetten, Robert L.;

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