A Complete Basis Set Model Chemistry for Excited States

Abstract

Outline: 1. Background, a. John Pople's Model Chemistries; 2. Excited State Models, a. CCSD(T) vs. FCI, b. CASSCF and CAS-CISD vs. FCI; 3. CBS Extrapolations, a. A systematic Sequence of Basis Sets, b. The CASSCF CBS Limit, c. The CASSCF-CISD CBS Limit; 4. Results: a. Geometry, b. Vibrational Frequencies, c. Excitation energies, d. Dissociation energies; 5. Acknowledgement.

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Document Details

Document Type
Technical Report
Publication Date
Feb 09, 2005
Accession Number
ADA433939

Entities

People

  • George A Petersson

Organizations

  • Wesleyan University

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Angular Momentum
  • Atoms
  • Chemistry
  • Convergence
  • Department Of Defense
  • Dissociation
  • Excitation
  • Extrapolation
  • Frequency
  • Geometry
  • Ground State
  • Information Operations
  • Momentum
  • Quantum Properties
  • Sequences
  • Spin-Orbit Interaction

Fields of Study

  • Chemistry

Readers

  • Computational Modeling and Simulation
  • Quantum Chemistry