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NAKANO Haruyuki
Haruyuki Nakano
At Cafe Potters Fukuoka (Feb. 7, 2016)
After a group seminar (Apr. 21, 2006)
After ICCMSE 2006, at a wharf near the conference hotel (Crete, Greece, Nov. 1, 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.
(I hope people not cite it as "MRMP (MCQDPT)", which
does not properly represent the inclusion relation and history of
the PTs.)
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 original 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,
1B1u or 2Ag?
- 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
Education
- 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"
Research and Teaching Appointments
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 Science
Kyushu University
744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan
