CASSCF response equations revisited: a simple and efficient iterative algorithm
Chemical Physics
2023-07-27 v1
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.
Cite
@article{arxiv.2307.14257,
title = {CASSCF response equations revisited: a simple and efficient iterative algorithm},
author = {Riccardo Alessandro and Ivan Giannì and Federica Pes and Tommaso Nottoli and Filippo Lipparini},
journal= {arXiv preprint arXiv:2307.14257},
year = {2023}
}