Accession Number:

ADA440209

Title:

The Convergence of CASSCF Energies to the Complete Basis Set Limit

Descriptive Note:

Preprint

Corporate Author:

WESLEYAN UNIV MIDDLETOWN CT HALL-ATWATER LABS

Report Date:

2005-04-01

Pagination or Media Count:

18.0

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.

Subject Categories:

  • Physical Chemistry
  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE