The Convergence of CASSCF Energies to the Complete Basis Set Limit
Abstract
Examination of the convergence of full valence CASSCF energies with expansion of the one-electron basis set reveals a pattern very similar to the convergence of single determinant Hartree-Fock energies. Calculations on twenty-six molecular examples with the sequence of ntuple-sigma augmented polarized (nZaP) basis sets (n = 2, 3, 4, 5, and 6) are used to evaluate complete basis set (CBS) extrapolation schemes. The most effective extrapolation reduces the RMS one-electron basis set truncation errors from 3.03, 0.58, and 0.12 millihartree to 0.23, 0.05, and 0.014 millihartree for the 3ZaP, 4ZaP, and 5ZaP basis sets, respectively.
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 01, 2005
- Accession Number
- ADA440209
Entities
People
- David K. Malick
- George A Petersson
- Matthew Braunstein
- Michael J. Frisch
Organizations
- Wesleyan University