Fitting basis sets for the RI-MP2 approximate second-order many-body perturbation theory method
- 1 August 1998
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 109 (5) , 1593-1600
- https://doi.org/10.1063/1.476732
Abstract
The “resolution of the identity” integral approximation applied to second-order many-body perturbationtheory, or RI-MP2, method offers improved computational performance compared to traditional (exact) second-order perturbation theory calculations, but introduces a new auxiliary or “fitting basis set” into the method. We develop fitting basis sets for use with the correlation consistent cc-pVDZ and cc-pVTZ atomic orbital basis sets for the atoms H-Ne. These fitting sets are designed to reproduce exact second-order results for a set of 32 test cases, including a variety of reaction energies, weak interactions, and electrostatic properties, to better than 1% error averaged across all tests and less than 2% error in any individual case. Although the RI-MP2 method is primarily targeted to large-scale calculations, it offers substantial performance improvements even for the small molecules used in these test cases.Keywords
This publication has 29 references indexed in Scilit:
- The impact of the resolution of the identity approximate integral method on modern ab initio algorithm developmentTheoretical Chemistry Accounts, 1997
- Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentialsTheoretical Chemistry Accounts, 1997
- An implementation of RI–SCF on parallel computersInternational Journal of Quantum Chemistry, 1997
- Multiconfiguration self-consistent field procedure employing linear combination of atomic-electron distributionsThe Journal of Chemical Physics, 1996
- On approximating electron repulsion integrals with linear combination of atomic‐electron distributionsInternational Journal of Quantum Chemistry, 1996
- Auxiliary basis sets to approximate Coulomb potentials (Chem. Phys. Letters 240 (1995) 283-290)Chemical Physics Letters, 1995
- Three-center expansion of electron repulsion integrals with linear combination of atomic electron distributionsChemical Physics Letters, 1995
- Auxiliary basis sets to approximate Coulomb potentialsChemical Physics Letters, 1995
- Integral approximations for LCAO-SCF calculationsChemical Physics Letters, 1993
- Use of approximate integrals in ab initio theory. An application in MP2 energy calculationsChemical Physics Letters, 1993