Geometry optimization method based on approximate spin projection and its application to F2, CH2, CH2OO, and active site of urease
Version of Record online: 2 AUG 2007
Copyright © 2007 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Special Issue: Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology, and Pharmacology
Volume 107, Issue 15, pages 3094–3102, 2007
How to Cite
Kitagawa, Y., Saito, T., Ito, M., Nakanishi, Y., Shoji, M., Koizumi, K., Yamanaka, S., Kawakami, T., Okumura, M. and Yamaguchi, K. (2007), Geometry optimization method based on approximate spin projection and its application to F2, CH2, CH2OO, and active site of urease. Int. J. Quantum Chem., 107: 3094–3102. doi: 10.1002/qua.21456
- Issue online: 20 SEP 2007
- Version of Record online: 2 AUG 2007
- Manuscript Accepted: 21 MAY 2007
- Manuscript Received: 15 APR 2007
- Japan Society for the Promotion of Science (JSPS). Grant Numbers: 19750046, 19350070, 18350008
- Ministry of Education, Culture, Sports, Science and Technology (MEXT). Grant Number: 19029028
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