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David Kreplin
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The Molpro quantum chemistry package
HJ Werner, PJ Knowles, FR Manby, JA Black, K Doll, A Heßelmann, ...
The Journal of chemical physics 152 (14), 2020
7052020
Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence
DA Kreplin, PJ Knowles, HJ Werner
The Journal of chemical physics 150 (19), 2019
942019
Accurate thermochemistry from explicitly correlated distinguishable cluster approximation
D Kats, D Kreplin, HJ Werner, FR Manby
The Journal of chemical physics 142 (6), 2015
662015
MCSCF optimization revisited. II. Combined first-and second-order orbital optimization for large molecules
DA Kreplin, PJ Knowles, HJ Werner
The Journal of Chemical Physics 152 (7), 2020
542020
Reduction of finite sampling noise in quantum neural networks
DA Kreplin, M Roth
arXiv preprint arXiv:2306.01639, 2023
42023
A combined first-and second-order optimization method for improving convergence of Hartree–Fock and Kohn–Sham calculations
DA Kreplin, HJ Werner
The Journal of Chemical Physics 156 (21), 2022
22022
sQUlearn – A Python Library for Quantum Machine Learning
DA Kreplin, M Willmann, J Schnabel, F Rapp, M Roth
arXiv preprint arXiv:2311.08990, 2023
2023
AutoQML - a Framework for Automated Quantum Machine Learning
D Klau, H Krause, D Kreplin, M Roth, CK Tutschku, MA Zöller
2023
Multiconfiguration Self-consistent Field Methods for Large Molecules
DA Kreplin
Universität Stuttgart, 2020
2020
The MCSCF program MULTI
PJ Knowles, HJ Werner, D Kreplin
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Articles 1–10