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An efficient algorithm for complete active space valence bond self-consistent field calculation

Jinshuai Song¹,
Zhenhua Chen^2,*,
Sason Shaik³,
Wei Wu^1,†,*

Article first published online: 7 SEP 2012

DOI: 10.1002/jcc.23103

Issue

Journal of Computational Chemistry

Volume 34, Issue 1, pages 38–48, 5 January 2013

Additional Information

How to Cite

Song, J., Chen, Z., Shaik, S. and Wu, W. (2013), An efficient algorithm for complete active space valence bond self-consistent field calculation. J. Comput. Chem., 34: 38–48. doi: 10.1002/jcc.23103

Author Information

¹
The State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian 361005, China
²
Department of Chemistry, University of North Dakota, Grand Forks, North Dakota 58202
³
Institute of Chemistry and The Lise Meitner-Minerva Center for Computational Quantum Chemistry, The Hebrew University, Jerusalem, 91904, Israel

^†
Fax: (+86)-5922184708

Email: Zhenhua Chen (zhenhua.chen@ad.ndus.edu), Sason Shaik (sason@yfaat.ch.huji.ac.il), Wei Wu (weiwu@xmu.edu.cn)

^*The State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian 361005, China

^†
Fax: (+86)-5922184708

Publication History

Issue published online: 23 NOV 2012
Article first published online: 7 SEP 2012
Manuscript Accepted: 7 AUG 2012
Manuscript Revised: 1 AUG 2012
Manuscript Received: 2 JUN 2012

Funded by

Ministry of Science and Technology of China. Grant Number: 2011CB808504
The Natural Science Foundation of China. Grant Number: 21120102035

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