A method for population and bonding analyses in calculations with extended basis sets
Author:
Publisher
Springer Science and Business Media LLC
Subject
Chiropractics,Physical and Theoretical Chemistry
Link
http://link.springer.com/content/pdf/10.1007/BF02341693.pdf
Reference28 articles.
1. Mulliken RS (1955) J Chem Phys 23:1833, 1841, 2343; (1978) Ann Rev Phys Chem 29:1
2. Xu G, Li L, Wang D (1985) Quantum chemistry: Fundamental principle and ab initio calculations, Vol 2. Science Press, Beijing, p 798
3. Davidson ER (1967) J Chem Phys 46:3320
4. Roby KR (1974) Mol Phys 27:81
5. Heinzmann R, Ahlrichs R (1976) Theoret Chim Acta 42:33
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