Orthogonally Constrained Orbital Optimization: Assessing Changes of Optimal Orbitals for Orthogonal Multireference States.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01144
Abstract: The choice of molecular orbitals is decisive in configuration interaction calculations. In this letter, a democratic description of the ground and excited states follows an orthogonally constrained orbital optimization to produce state-specific orbitals. The approach… read more here.
Keywords: constrained orbital; assessing changes; orthogonally constrained; optimization assessing ... See more keywords
Complete Active Space Methods for NISQ Devices: The Importance of Canonical Orbital Optimization for Accuracy and Noise Resilience
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.3c00123
Abstract: To avoid the scaling of the number of qubits with the size of the basis set, one can divide the molecular space into active and inactive regions, which is also known as complete active space… read more here.
Keywords: active space; space; space methods; complete active ... See more keywords