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A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function.
Christian Kollmar
Kantharuban Sivalingam
Benjamin Helmich-Paris
Celestino Angeli
Frank Neese
Published in:
J. Comput. Chem. (2019)
Keyphrases
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computational intelligence
optimization problems
global optimization
optimal design
discrete optimization
wave propagation
prolate spheroidal
neural network
artificial intelligence
probability distribution
linear programming
optimization process
optimization procedure
optimization model