Now showing items 1-3 of 3
Basis set consistent revision of the S22 test set of noncovalent interaction energies
(Georgia Institute of Technology, 2010-03)
The S22 test set of interaction energies for small model complexes [ Phys. Chem. Chem. Phys. 8, 1985 (2006) ] has been very valuable for benchmarking new and existing methods for noncovalent interactions. However, the basis ...
Density fitting and Cholesky decomposition approximations in symmetry-adapted perturbation theory: Implementation and application to probe the nature of π-π interactions in linear acenes
(Georgia Institute of Technology, 2010-05)
Density fitting (DF) approximations have been used to increase the efficiency of several quantum mechanical methods. In this work, we apply DF and a related approach, Cholesky decomposition (CD), to wave function-based ...
Density fitting of intramonomer correlation effects in symmetry-adapted perturbation theory
(Georgia Institute of Technology, 2010-07)
Symmetry-adapted perturbation theory (SAPT) offers insight into the nature of intermolecular interactions. In addition, accurate energies can be obtained from the wave function-based variant of SAPT provided that intramonomer ...