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David Casanova Efficient implementation of restricted active space configuration interaction with the hole and particle approximation Journal of Computational Chemistry 34

Version of Record online: 7 DEC 2012 | DOI: 10.1002/jcc.23188

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An integral-driven approach-based algorithm is presented for the implementation of the restricted active space configuration interaction method within the hole and particle truncation of the wavefunction expansion, restricted active space configuration interaction (h,p). The performance of the new code and its flexibility in the choice of the single configuration reference and the excitation operator form are tested in the computation of electronic ground and excited states.

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