Systematic Improvement of Energy-Components by Simultaneous Optimization of Exponents and Centers of Gaussian-Type Function Basis Sets for Molecular Self-Consistent-Field Wave Functions

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Abstract

We have applied the fully variational molecular orbital (FVMO) method to systematically improve the values of energy-components, that is, the kinetic energy of electron and potential energy, as with that of total energy. The FVMO method enables us to describe accurate values of energy-components, since the quantum-mechanical Virial and Hellmann-Feynman theorems are completely satisfied due to the optimization of the exponents and centers in Gaussian-type functions (GTFs) basis sets. In the calculation of H<SUB>2</SUB> molecule, we have found that the energy components and total energy with FVMO method using only [6s] GTFs are actually improved more than those with the conventional MO using a much larger basis set including the multiple polarization functions of [6s3p2d1f]. Additionally, drastic improvement of virial ratios for several hydride molecules with the FVMO method is demonstrated in the current work. The energy-component analysis using the FVMO method would be a powerful tool to elucidate various chemical problems.

Journal

  • Journal of Computer Chemistry, Japan

    Journal of Computer Chemistry, Japan 9(1), 1-7, 2010-12-30

    Society of Computer Chemistry, Japan

References:  38

Codes

  • NII Article ID (NAID)
    10028164682
  • NII NACSIS-CAT ID (NCID)
    AA11657986
  • Text Lang
    ENG
  • Article Type
    ART
  • ISSN
    13471767
  • NDL Article ID
    10983890
  • NDL Source Classification
    ZP1(科学技術--化学・化学工業) // ZM13(科学技術--科学技術一般--データ処理・計算機)
  • NDL Call No.
    Z74-C857
  • Data Source
    CJP  NDL  J-STAGE 
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