International Journal of Quantum Chemistry

Cover image for Vol. 111 Issue 13

Special Issue: A Celebration of the Scientific Achievements of Björn O. Roos

5 November 2011

Volume 111, Issue 13

Pages 3255–3451

Issue edited by: Luis Serrano-Andrés, Michael A. Robb, Per E. M. Siegbahn, Roland Lindh

  1. Introduction

    1. Top of page
    2. Introduction
    3. Perspective: Direct Configuration Interaction
    4. Perspective: The CASSCF Method
    5. Perspective: The CASPT2 Method
    6. Perspective: The RASPT2 Method
    7. Perspective: Organic Spectroscopy
    8. Perspective: Transition Metals Compounds
    9. Perspective: Actinide Chemistry
    10. Contemporary Research: Theory
    11. Contemporary Research: Applications
    1. You have free access to this content
      Foreword (page 3255)

      Mike Robb, Per Siegbahn and Roland Lindh

      Version of Record online: 25 APR 2011 | DOI: 10.1002/qua.23105

    2. You have free access to this content
      Björn O. Roos: 1937–2010. Mentor, colleague, innovator (pages 3256–3259)

      Per Siegbahn and Roland Lindh

      Version of Record online: 25 APR 2011 | DOI: 10.1002/qua.23104

    3. You have free access to this content
      Björn Olof Roos (1937–2010) (page 3260)

      Pekka Pyykkö

      Version of Record online: 2 MAY 2011 | DOI: 10.1002/qua.23115

    4. You have free access to this content
      In remembrance of Dr. Luis Serrano-Andrés (pages 3261–3262)

      Manuela Merchán

      Version of Record online: 25 APR 2011 | DOI: 10.1002/qua.23114

  2. Perspective: Direct Configuration Interaction

    1. Top of page
    2. Introduction
    3. Perspective: Direct Configuration Interaction
    4. Perspective: The CASSCF Method
    5. Perspective: The CASPT2 Method
    6. Perspective: The RASPT2 Method
    7. Perspective: Organic Spectroscopy
    8. Perspective: Transition Metals Compounds
    9. Perspective: Actinide Chemistry
    10. Contemporary Research: Theory
    11. Contemporary Research: Applications
  3. Perspective: The CASSCF Method

    1. Top of page
    2. Introduction
    3. Perspective: Direct Configuration Interaction
    4. Perspective: The CASSCF Method
    5. Perspective: The CASPT2 Method
    6. Perspective: The RASPT2 Method
    7. Perspective: Organic Spectroscopy
    8. Perspective: Transition Metals Compounds
    9. Perspective: Actinide Chemistry
    10. Contemporary Research: Theory
    11. Contemporary Research: Applications
  4. Perspective: The CASPT2 Method

    1. Top of page
    2. Introduction
    3. Perspective: Direct Configuration Interaction
    4. Perspective: The CASSCF Method
    5. Perspective: The CASPT2 Method
    6. Perspective: The RASPT2 Method
    7. Perspective: Organic Spectroscopy
    8. Perspective: Transition Metals Compounds
    9. Perspective: Actinide Chemistry
    10. Contemporary Research: Theory
    11. Contemporary Research: Applications
  5. Perspective: The RASPT2 Method

    1. Top of page
    2. Introduction
    3. Perspective: Direct Configuration Interaction
    4. Perspective: The CASSCF Method
    5. Perspective: The CASPT2 Method
    6. Perspective: The RASPT2 Method
    7. Perspective: Organic Spectroscopy
    8. Perspective: Transition Metals Compounds
    9. Perspective: Actinide Chemistry
    10. Contemporary Research: Theory
    11. Contemporary Research: Applications
  6. Perspective: Organic Spectroscopy

    1. Top of page
    2. Introduction
    3. Perspective: Direct Configuration Interaction
    4. Perspective: The CASSCF Method
    5. Perspective: The CASPT2 Method
    6. Perspective: The RASPT2 Method
    7. Perspective: Organic Spectroscopy
    8. Perspective: Transition Metals Compounds
    9. Perspective: Actinide Chemistry
    10. Contemporary Research: Theory
    11. Contemporary Research: Applications
    1. Organic spectroscopy under Björn O. Roos (pages 3284–3290)

      Luis Serrano-Andrés

      Version of Record online: 25 APR 2011 | DOI: 10.1002/qua.23116

  7. Perspective: Transition Metals Compounds

    1. Top of page
    2. Introduction
    3. Perspective: Direct Configuration Interaction
    4. Perspective: The CASSCF Method
    5. Perspective: The CASPT2 Method
    6. Perspective: The RASPT2 Method
    7. Perspective: Organic Spectroscopy
    8. Perspective: Transition Metals Compounds
    9. Perspective: Actinide Chemistry
    10. Contemporary Research: Theory
    11. Contemporary Research: Applications
  8. Perspective: Actinide Chemistry

    1. Top of page
    2. Introduction
    3. Perspective: Direct Configuration Interaction
    4. Perspective: The CASSCF Method
    5. Perspective: The CASPT2 Method
    6. Perspective: The RASPT2 Method
    7. Perspective: Organic Spectroscopy
    8. Perspective: Transition Metals Compounds
    9. Perspective: Actinide Chemistry
    10. Contemporary Research: Theory
    11. Contemporary Research: Applications
  9. Contemporary Research: Theory

    1. Top of page
    2. Introduction
    3. Perspective: Direct Configuration Interaction
    4. Perspective: The CASSCF Method
    5. Perspective: The CASPT2 Method
    6. Perspective: The RASPT2 Method
    7. Perspective: Organic Spectroscopy
    8. Perspective: Transition Metals Compounds
    9. Perspective: Actinide Chemistry
    10. Contemporary Research: Theory
    11. Contemporary Research: Applications
    1. Influence of the active space on CASSCF nonadiabatic dynamics simulations (pages 3307–3315)

      Jaroslaw J. Szymczak, Mario Barbatti and Hans Lischka

      Version of Record online: 18 JAN 2011 | DOI: 10.1002/qua.22978

    2. Behavior of the Hartree-Fock energy at short internuclear distances (pages 3324–3328)

      Natalie Gilka, Jan Philip Solovej and Peter R. Taylor

      Version of Record online: 16 MAR 2011 | DOI: 10.1002/qua.23043

    3. How to select active space for multiconfigurational quantum chemistry? (pages 3329–3338)

      Valera Veryazov, Per Åke Malmqvist and Björn O. Roos

      Version of Record online: 25 APR 2011 | DOI: 10.1002/qua.23068

    4. Unique QM/MM potential energy surface exploration using microiterations (pages 3339–3346)

      Federico Melaccio, Massimo Olivucci, Roland Lindh and Nicolas Ferré

      Version of Record online: 25 APR 2011 | DOI: 10.1002/qua.23067

  10. Contemporary Research: Applications

    1. Top of page
    2. Introduction
    3. Perspective: Direct Configuration Interaction
    4. Perspective: The CASSCF Method
    5. Perspective: The CASPT2 Method
    6. Perspective: The RASPT2 Method
    7. Perspective: Organic Spectroscopy
    8. Perspective: Transition Metals Compounds
    9. Perspective: Actinide Chemistry
    10. Contemporary Research: Theory
    11. Contemporary Research: Applications
    1. Potential energy curves and interpretation of electronic spectrum of the yttrium nitride (pages 3378–3384)

      Xiaotong Dou, Huixian Han, Gaohong Zhai and Bingbing Suo

      Version of Record online: 1 FEB 2011 | DOI: 10.1002/qua.23002

    2. Applications of CASSCF (pages 3424–3430)

      Sven Larsson

      Version of Record online: 14 APR 2011 | DOI: 10.1002/qua.23016

    3. On the role of the triplet state in the cis/trans isomerization of rhodopsin: A CASPT2//CASSCF study of a model chromophore (pages 3431–3437)

      Remedios González-Luque, Gloria Olaso-González, Manuela Merchán, Pedro B. Coto, Luis Serrano-Andrés and Marco Garavelli

      Version of Record online: 18 APR 2011 | DOI: 10.1002/qua.23079

    4. Alkali metal borides MeB (Me = Li, Na, K, Rb, Cs, Fr): CASPT2 calculations (pages 3438–3451)

      Martina Čukovičová, Jozef Federič and Ivan Černušák

      Version of Record online: 16 MAR 2011 | DOI: 10.1002/qua.23018

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