Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 16, Issue 9, Pages 5635-5644Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.0c00488
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Funding
- ACS Petroleum Research Fund (ACS-PRF) [59768-DNI6]
- University of Louisville
- EVPRI Internal Research Grant from the Office of the Executive Vice President for Research and Innovation
- University of Louisville University Fellowship award
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Reliable global elucidation of (subsets of) self-consistent field solutions is required for continued development and application of computational approaches that utilize these solutions as reference wavefunctions. We report the derivation and implementation of a stochastic approach to perform global elucidation of self-consistent field solutions by exploiting the connection between global optimization and global elucidation problems. We discuss the design of the algorithm through combining basin-hopping search algorithms with a Lie algebraic approach to linearize self-consistent field solution space, while also allowing preservation of desired spin-symmetry properties of the wavefunction. The performance of the algorithm is demonstrated on minimal basis C-2v H-4 due to its use as a model system for global self-consistent field solution exploration algorithms. Subsequently, we show that the model is capable of successfully identifying low-lying self-consistent solutions of benzene and NO2 with polarized double-zeta and triple-zeta basis sets and examine the properties of these solutions.
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