Abstract
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 tested by calculation on a number of small molecular systems for which accurate results are available. A calculation on the Cr2 dimer is presented to show the capability of the algorithm to find short expansions of molecular wavefunctions.
Original language | English |
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Pages (from-to) | 327-336 |
Number of pages | 10 |
Journal | Chemical Physics Letters |
Volume | 227 |
Issue number | 3 |
DOIs | |
Publication status | Published - 9 Sept 1994 |
Externally published | Yes |