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arXiv · 2307.14257

CASSCF response equations revisited: a simple and efficient iterative algorithm

Riccardo Alessandro·Ivan Giannì·Federica Pes·Tommaso Nottoli·Filippo Lipparini
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Abstract

We present an algorithm to solve the CASSCF linear response equations that is both simple and efficient. The algorithm makes use of the well established symmetric and antisymmetric combinations of trial vectors, but further orthogonalizes them with respect to the scalar product induced by the response matrix. This leads to a standard, symmetric, block eigenvalue problem in the expansion subspace that can be solved by diagonalizing a symmetric, positive definite matrix half the size of the expansion space. Preliminary numerical tests show that the algorithm is robust and stable.

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Riccardo Alessandro, Ivan Giannì, Federica Pes, Tommaso Nottoli, Filippo Lipparini. 2023-07-26. CASSCF response equations revisited: a simple and efficient iterative algorithm. https://arxiv.org/abs/2307.14257

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