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A new internally contracted multi-reference configuration interaction method

โœ Scribed by Shamasundar, K. R.; Knizia, Gerald; Werner, Hans-Joachim


Book ID
118119916
Publisher
American Institute of Physics
Year
2011
Tongue
English
Weight
700 KB
Volume
135
Category
Article
ISSN
0021-9606

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The recently proposed stochastic diagonalization method is applied to the ab initio quantum chemistry configuration interaction problem. In this context it can be viewed as a multi-reference CI method with dynamic selection of important configurations. The method is compared with other methods and t