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Isaiah Shavitt

A Memorial Festschrift from Theoretical Chemistry Accounts

  • Book
  • © 2016

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Editors:
  1. Ron Shepard

    1. Chemical Sciences and Engineering Div., Argonne National Laboratory, Argonne, USA

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    You can also search for this editor in PubMed   Google Scholar

  2. Russell M. Pitzer

    1. Ohio State University, Columbus, USA

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    You can also search for this editor in PubMed   Google Scholar

  3. Thom Dunning

    1. National Center for Supercomputing Applications (NCSA), Urbana, USA

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  • Selected contributions from the journal Theoretical Chemistry Accounts
  • Now available in hardcover Written by experts

Part of the book series: Highlights in Theoretical Chemistry (HITC, volume 9)

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Table of contents (31 chapters)

  1. Front Matter

    Pages i-vii
    Download chapter PDF

  2. Isaiah Shavitt: Computational chemistry pioneer

    • S. C. Zimmerman, R. M. Pitzer
    Pages 1-7

  3. Wave function analysis with Shavitt graph density in the graphically contracted function method

    • Gergely Gidofalvi, Scott R. Brozell, Ron Shepard
    Pages 9-20

  4. Aspects of size extensivity in unitary group adapted multireference coupled cluster theories: the role of cumulant decomposition of spin-free reduced density matrices

    • Rahul Maitra, Debalina Sinha, Sangita Sen, Debashis Mukherjee
    Pages 21-43

  5. Unitary group approach to the many-electron correlation problem: spin-dependent operators

    • Xiangzhu Li, Josef Paldus
    Pages 45-60

  6. Efficient evaluation of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature

    • Petr Čársky, Roman ÄŒurík
    Pages 61-67

  7. The Wuppertal multireference configuration interaction (MRD-CI) program system

    • Robert J. Buenker, Robin A. Phillips, Stefan Krebs, Heinz-Peter Liebermann, Aleksey B. Alekseyev, Peter Funke
    Pages 69-80

  8. Finite-temperature full configuration interaction

    • Zhuangfei Kou, So Hirata
    Pages 81-89

  9. Massively parallel spin–orbit configuration interaction

    • Jeffrey L. Tilson, Walter C. Ermler
    Pages 91-99

  10. Spin – orbit DFT with analytic gradients and applications to heavy element compounds

    • Zhiyong Zhang
    Pages 101-107

  11. Atomic three- and four-body recurrence formulas and related summations

    • Frank E. Harris
    Pages 109-115

  12. Biconfluent Heun equation in quantum chemistry: Harmonium and related systems

    • Jacek Karwowski, Henryk A. Witek
    Pages 117-127

  13. Construction of complex STO-NG basis sets by the method of least squares and their applications

    • Rei Matsuzaki, Shigeko Asai, C. William McCurdy, Satoshi Yabushita
    Pages 129-140

  14. SDS: the ‘static–dynamic–static’ framework for strongly correlated electrons

    • Wenjian Liu, Mark R. Hoffmann
    Pages 141-152

  15. Singlet–triplet separations of di-radicals treated by the DEA/DIP-EOM-CCSD methods

    • Ajith Perera, Robert W. Molt Jr., Victor F. Lotrich, Rodney J. Bartlett
    Pages 153-165

  16. Comparison of one-dimensional and quasi-one-dimensional Hubbard models from the variational two-electron reduceddensity- matrix method

    • Nicholas C. Rubin, David A. Mazziotti
    Pages 167-175

  17. Anchoring the potential energy surface for the \(\mathrm{Br} + \mathrm{H_{2}O}\;\rightarrow \; \mathrm{HBr} + \mathrm{OH}\) reaction

    • Meiling Zhang, Yanjun Hao, Yundong Guo, Yaoming Xie, Henry F. Schaefer
    Pages 177-185

  18. Performance of density functionals for computation of core electron binding energies in first-row hydrides and glycine

    • Iogann Tolbatov, Daniel M. Chipman
    Pages 187-193

  19. Why edge inversion? Theoretical characterization of the bonding in the transition states for inversion in \(\mathrm{F}_{n}\mathrm{NH}_{(3-n)}\; \mathrm{and}\; \mathrm{F}_\mathrm{n}\mathrm{PH}_{(3-n)}(n=0-3)\)

    • Lu T. Xu, Tyler Y. Takeshita, Thom H. Dunning Jr.
    Pages 195-208

  20. A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory

    • Shawn Horn, Felix Plasser, Thomas Müller, Florian Libisch, Joachim Burgdörfer, Hans Lischka
    Pages 209-217
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Keywords

About this book

In this Festschrift dedicated to the late Isaiah Shavitt (1925-2012) , selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal.

Editors and Affiliations

  • Chemical Sciences and Engineering Div., Argonne National Laboratory, Argonne, USA

    Ron Shepard

  • Ohio State University, Columbus, USA

    Russell M. Pitzer

  • National Center for Supercomputing Applications (NCSA), Urbana, USA

    Thom Dunning

About the editors

S. C. Zimmerman • R. M. Pitzer

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