Electronic structure of the S1 state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations
Article first published online: 19 JAN 2013
Copyright © 2013 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 34, Issue 12, pages 987–1004, 5 May 2013
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
- Issue published online: 2 APR 2013
- Article first published online: 19 JAN 2013
- Manuscript Accepted: 19 NOV 2012
- Manuscript Revised: 25 OCT 2012
- Manuscript Received: 6 JUL 2012
- 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
Additional Supporting Information may be found in the online version of this article.
|JCC_23204_sm_SuppTables.pdf||3275K||Supporting Information Tables|
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