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

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.

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Document Details

Document Type
Technical Report
Publication Date
Feb 16, 2006
Accession Number
ADA455742

Entities

People

  • David K. Malick
  • George A Petersson
  • Matthew Braunstein
  • Michael J. Frisch

Tags

DTIC Thesaurus Topics

  • Accuracy
  • Air Force Research Laboratories
  • Angular Momentum
  • Atomic Energy Levels
  • Atoms
  • Chemistry
  • Convergence
  • Electrons
  • Energy
  • Extrapolation
  • Geometry
  • Ground State
  • Momentum
  • Potential Energy
  • Sequences
  • Standards
  • Wave Functions

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  • Mathematical Modeling and Probability Theory.
  • Quantum Chemistry

Technology Areas

  • Microelectronics