title: Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies.
abstract: A systematic examination of the computational expense and accuracy of Symmetry-Adapted Perturbation Theory (SAPT) for the prediction of non-covalent interaction energies is provided with respect to both method [SAPT0, DFT-SAPT, SAPT2, SAPT2+, SAPT2+(3), and SAPT2+3; with and without CCD dispersion for the last three] and basis set [Dunning cc-pVDZ through aug-cc-pV5Z wherever computationally tractable, including truncations of diffuse basis functions]. To improve accuracy for hydrogen-bonded systems, we also include two corrections based on exchange-scaling (sSAPT0) and the supermolecular MP2 interaction energy (δMP2). When considering the best error performance relative to computational effort, we recommend as the gold, silver, and bronze standard of SAPT: SAPT2+(3)δMP2/aug-cc-pVTZ, SAPT2+/aug-cc-pVDZ, and sSAPT0/jun-cc-pVDZ. Their respective mean absolute errors in interaction energy across the S22, HBC6, NBC10, and HSG databases are 0.15 (62.9), 0.30 (4.4), and 0.49 kcal mol(-1) (0.03 h for adenine·thymine complex).
authors.affiliation: Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
authors.forename: Trent M
authors.initials: TM
authors.lastname: Parker
authors.affiliation: Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
authors.forename: Lori A
authors.initials: LA
authors.lastname: Burns
authors.affiliation: Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
authors.forename: Robert M
authors.initials: RM
authors.lastname: Parrish
authors.affiliation: Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
authors.forename: Alden G
authors.initials: AG
authors.lastname: Ryno
authors.affiliation: Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
authors.forename: C David
authors.initials: CD
authors.lastname: Sherrill
mesh_terms: D000225:Adenine / Q000737:chemistry; D003300:Copper / Q000737:chemistry; D006046:Gold / Q000737:chemistry; D006860:Hydrogen Bonding; D011789:Quantum Theory; D012834:Silver / Q000737:chemistry; D013941:Thymine / Q000737:chemistry
chemical_list: D012834:Silver; D006046:Gold; D003300:Copper; D000225:Adenine; D013941:Thymine