Haruyuki Nakano

After a group seminar (Apr. 21, 2006)

Before Pacifichem 2000, at a Starbucks Cafe in Honolulu (Dec. 15, 2000)

Research Overview

• Electronic structure theory of molecular systems

  • MC-QDPT -- MC-SCF reference quasi-degenerate perturbation theory, which is a multi-state and multi-configuration PT. Hence it includes multireference Moller-Plesset PT (MRMP), which is multi-configuration but single-state PT, and the conventional quasidegenerate PT (QDPT), which is multi-state but single-configuration PT, as special cases.
    
    Generalized versions have been derived:
    • QCAS-QDPT (MC-QDPT with QCAS reference functions)
    • SPS-QDPT
    • GMC-QDPT[A Guide for GMCPT/GMCQDPT on GAMESS]
      -- MRPT with general MCSCF reference functions, which is applicable to ORMAS, RAS references, etc. Available in GAMESS.
  • Energy gradient method for MC-QDPT
    -- A new scheme much better than ones described in Refs. 16 and 25 has been derived and the coding for it is now in progress.
  • New MC-SCF methods
    • QCAS-SCF
      Quasi-Complete Active Space Self-Consistent Field) method -- An MCSCF method using the product space of CASs as a variational space
    • SPS-SCF
    • GMC-SCF
  • Multireference PT with optimized partitioning (MROPT)
  
  

• New valence-bond picture extracted from modern ab initio MO wavefunctions

  • CAS-VB method -- Complete active space valence bond method
  • Application of CAS-VB to chemical reactions
  
  

• Program codes of ab initio molecular orbital method

  • MCQDPT code in GAMESS, HONDO, and UTChem
    Note: As is often confused, it is not an MRMP code although it can be used to perform MRMP calculations as a single-state option. MC-QDPT and MRMP methods were developed at different groups, and therefore their codes were completely independent. The MCQDPT code uses a diagrammatic computational scheme while Prof. Hirao's original MRMP code uses a scheme based on bonded-functions.
  • GMCQDPT (GMCPT) code in GAMESS and GELLAN
    
  • CASVB code in HONDO
  
  

• Application of many electron theory to molecular electronic states, molecular structures, and chemical reactions

  • Excitation spectra of pi-conjugate systems
    • Five-membered compounds: CP, pyrrole, and furan
    • Polyenes: Which is the lowest excited states, 1B_1u or 2A_g?
    • Polyacenes: excitation spectra of benzene, naphthalene, etc.
  • Potential energy surfaces
    • Very accurate (< 1 kcal/mol) description of barrier height of H₂O -> H₂ + CO reaction
    • What is the mechanism of ring opening of silacyclobutane?
    • Potential energy surface of FeCO⁺
  • Electronic structure of some lanthanide compounds and theoretical design of multiply charged anions
  
  

• Collaboration with experimentalists

  • Fluorescence and photoinversion reactions in solutions of chiral diaryl sulfoxides with various sizes of aromatic rings
  • Synthesis, Structure, and Reactions of (Acylimino)triaryl-lambda⁵-bismuthanes: First Comparative Study of the (Acylimino)pnictorane Series

Bachelor of Science in Chemistry, Kyoto University, 1987

Master of Science in Theoretical Chemistry, Kyoto University, 1989

Ph.D. in Theoretical Chemistry, Kyoto University, 1993

Research advisor, Shigeki Kato, "Quasidegenerate perturbation theory with multiconfigurational self-consistent field wavefunctions and its application to molecular systems"

Assistant Professor, University of Tokyo, 1993 - 1998
Lecturer (full-time), University of Tokyo, 1998 - 2001
Associate Professor, University of Tokyo, 2001 - 2003
Professor, Kyushu University, 2003 - present

Haruyuki Nakano
Department of Chemistry, Graduate School of Sciences
Kyushu University
6-10-1 Hakozaki, Higashi-ku, Fukuoka 812-8581, Japan