A Unified Treatment of Energy Derivatives and Non-Adiabatic Coupling Matrix Elements

Abstract

A vectorizable second order MCSCF method is first outlined and then shown to yield a unified framework from which to develop MCSCF and multi- reference CI energy derivatives. Non-adiabatic coupling matrix elements can be extracted from this framework by using a common orbital set to describe both states. CI non-adiabatic coupling matrix elements are simply obtained by employing transition density matrices in the multi-reference CI gradient program.

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Document Details

Document Type
Technical Report
Publication Date
Jun 01, 1986
Accession Number
ADA171388

Entities

People

  • Byron H. Lengsfield Iii

Organizations

  • Ballistic Research Laboratory

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  • Energy and Power Technologies
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  • Air Force
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  • Jet Propulsion
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Fields of Study

  • Physics

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  • Finite Element Method (FEM) for solving Partial Differential Equations (PDEs)
  • Quantum Chemistry

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  • Space