LCAO Molecular Orbital Computation of Resonance Energies of Benzene and Butadiene, with General Analysis of TheoreticalVersusThermochemical Resonance Energies

1951 ◽  
Vol 19 (10) ◽  
pp. 1271-1278 ◽  
Author(s):  
Robert S. Mulliken ◽  
Robert G. Parr
Keyword(s):  
Molecular Orbital ◽  
General Analysis ◽  
Resonance Energies ◽  
Molecular Orbital Computation

Hueckel molecular orbital .pi. resonance energies. New approach

1971 ◽  
Vol 93 (2) ◽  
pp. 305-310 ◽  
Author(s):  
B. Andes Hess ◽  
Lawrence J. Schaad
Keyword(s):  
Molecular Orbital ◽  
New Approach ◽  
Resonance Energies

scholarly journals Quantum Mechanical Aspect in Bayesian Optimization

2018 ◽  
Author(s):  
Ichio Kikuchi ◽  
Akihito Kikuchi
Keyword(s):  
Molecular Orbital ◽  
Polynomial Optimization ◽  
Basis Set ◽  
Bayesian Optimization ◽  
Quantum Mechanical ◽  
Orbital Method ◽  
Atomic Orbitals ◽  
Gaussian Functions ◽  
Mechanical Aspect ◽  
Molecular Orbital Computation

In this essay, we point out the quantum mechanical aspect in Bayesian Optimization: one might interpret Bayesian optimization as a process of computation in quantum mechanics, especially that of the molecular orbital method. We demonstrate that the optimization of the molecular structure and the refinement of the basis set is the process of Bayesian optimization, in which one should try to find better sampling points. The Bayesian optimization based upon the Gaussian process would be substituted by the molecular orbital computation by means of atomic orbitals of Gaussian functions. In addition, we propose a trick which would act as a sort of acquisition function. We give some examples in the polynomial optimization.

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