Abstract
A proposal for extrapolation of correlated electronic structure calculations based on correlation-consistent polarized double- and triple-zeta basis sets is evaluated. Optimum exponents are presented for separately extrapolating the Hartree-Fock and correlation energies, and the method is shown to yield energies that are more accurate than those from straight correlation-consistent polarized sextuple-zeta calculations at less than 1% of the cost. For the test problems, the root-mean-square deviations from the complete basis limit are 1.3-2.4 kcal/mol for the extrapolated calculations and 3.0-4.4 kcal/mol for the polarized sextuple-zeta calculations.
Original language | English (US) |
---|---|
Pages (from-to) | 45-48 |
Number of pages | 4 |
Journal | Chemical Physics Letters |
Volume | 294 |
Issue number | 1-3 |
DOIs | |
State | Published - Sep 11 1998 |
Bibliographical note
Funding Information:This work was supported in part by the National Science Foundation.