Accession Number:

ADA455742

Title:

The Convergence of CASSCF-CISD Energies to the Complete Basis Set Limit

Descriptive Note:

Journal article

Corporate Author:

SPECTRAL SCIENCES INC BURLINGTON MA

Report Date:

2006-02-16

Pagination or Media Count:

30.0

Abstract:

Examination of the convergence of full valence CASSCF-CISD energies with expansion of the one-electron basis set reveals a pattern very similar to the convergence of single determinant CCSD energies. Calculations on the lowest four singlet states and the lowest four triplet states of N2 with the sequence of ntuple-zeta augmented polarized nZaP basis sets n 2,3,4,5, and 6 are used to establish the complete basis set CBS limits. Full CI and core electron contributions must be included for very accurate potential energy surfaces.

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE