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Electronic structure of the S1 state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations

  1. Karina Kornobis1,
  2. Neeraj Kumar1,
  3. Piotr Lodowski2,
  4. Maria Jaworska2,
  5. Piotr Piecuch3,*,
  6. Jesse J. Lutz3,
  7. Bryan M. Wong4,
  8. Pawel M. Kozlowski1,*

Article first published online: 19 JAN 2013

DOI: 10.1002/jcc.23204

Issue

Journal of Computational Chemistry

Journal of Computational Chemistry

Volume 34, Issue 12, pages 987–1004, 5 May 2013

Additional Information

How to Cite

Kornobis, K., Kumar, N., Lodowski, P., Jaworska, M., Piecuch, P., Lutz, J. J., Wong, B. M. and Kozlowski, P. M. (2013), Electronic structure of the S1 state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations. J. Comput. Chem., 34: 987–1004. doi: 10.1002/jcc.23204

Author Information

  1. 1

    Department of Chemistry, University of Louisville, 2320 South Brook St., Louisville, Kentucky 40292

  2. 2

    Institute of Chemistry, University of Silesia, Szkolna 9, PL-40 006 Katowice, Poland

  3. 3

    Department of Chemistry, Michigan State University, 578 S. Shaw Lane, East Lansing, Michigan 48824

  4. 4

    Materials Chemistry Department, Sandia National Laboratories, Livermore, California 94551

*Department of Chemistry, University of Louisville, 2320 South Brook St., Louisville, Kentucky 40292

Publication History

  1. Issue published online: 2 APR 2013
  2. Article first published online: 19 JAN 2013
  3. Manuscript Accepted: 19 NOV 2012
  4. Manuscript Revised: 25 OCT 2012
  5. Manuscript Received: 6 JUL 2012

Funded by

  • Office of Basic Energy Sciences, Office of Science, US Department of Energy (to PP). Grant Number: DE-FG02-01ER15228
  • US Department of Energy's National Nuclear Security Administration. Grant Number: DE-AC04-94AL85000

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