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David A. Kreplin
David A. Kreplin
University of Stuttgart
Chemistry
Atomic physics
Convergence (routing)
Applied mathematics
Hessian matrix
4
Papers
184
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The Molpro quantum chemistry package.
2020
Journal of Chemical Physics
Hans-Joachim Werner
Peter J. Knowles
Frederick R. Manby
Joshua A. Black
Klaus Doll
Andreas Heßelmann
Daniel Kats
Andreas Köhn
Tatiana Korona
David A. Kreplin
Qianli Ma
Thomas F. Miller
Alexander O. Mitrushchenkov
Kirk A. Peterson
Iakov Polyak
Guntram Rauhut
Marat Sibaev
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Citations (118)
MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules
2020
Journal of Chemical Physics
David A. Kreplin
Peter J. Knowles
Hans-Joachim Werner
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Citations (20)
Multiconfiguration self-consistent field methods for large molecules
2020
David A. Kreplin
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Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence
2019
Journal of Chemical Physics
David A. Kreplin
Peter J. Knowles
Hans-Joachim Werner
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Citations (46)
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