Selection of active spaces for multiconfigurational wavefunctions
Keller, Sebastian, Boguslawski, Katharina, Janowski, Tomasz, Reiher, Markus, Pulay, Peter
Published in The Journal of chemical physics (28.06.2015)
Published in The Journal of chemical physics (28.06.2015)
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Orbital entanglement in quantum chemistry
Boguslawski, Katharina, Tecmer, Paweł
Published in International journal of quantum chemistry (05.10.2015)
Published in International journal of quantum chemistry (05.10.2015)
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Journal Article
Orbital entanglement and correlation from pCCD-tailored coupled cluster wave functions
Nowak, Artur, Legeza, Örs, Boguslawski, Katharina
Published in The Journal of chemical physics (28.02.2021)
Published in The Journal of chemical physics (28.02.2021)
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Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal
Boguslawski, Katharina, Tecmer, Paweł, Limacher, Peter A, Johnson, Paul A, Ayers, Paul W, Bultinck, Patrick, De Baerdemacker, Stijn, Van Neck, Dimitri
Published in The Journal of chemical physics (07.06.2014)
Published in The Journal of chemical physics (07.06.2014)
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Modeling the electronic structures of the ground and excited states of the ytterbium atom and the ytterbium dimer: A modern quantum chemistry perspective
Tecmer, Paweł, Boguslawski, Katharina, Borkowski, Mateusz, Żuchowski, Piotr S., Kędziera, Dariusz
Published in International journal of quantum chemistry (15.09.2019)
Published in International journal of quantum chemistry (15.09.2019)
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Construction of CASCI-type wave functions for very large active spaces
Boguslawski, Katharina, Marti, Konrad H, Reiher, Markus
Published in The Journal of chemical physics (14.06.2011)
Published in The Journal of chemical physics (14.06.2011)
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A configuration interaction correction on top of pair coupled cluster doubles
Nowak, Artur, Boguslawski, Katharina
Published in Physical chemistry chemical physics : PCCP (08.03.2023)
Published in Physical chemistry chemical physics : PCCP (08.03.2023)
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Static embedding with pair coupled cluster doubles based methods
Chakraborty, Rahul, Boguslawski, Katharina, Tecmer, Pawe
Published in Physical chemistry chemical physics : PCCP (27.09.2023)
Published in Physical chemistry chemical physics : PCCP (27.09.2023)
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Journal Article
Benchmarking Ionization Potentials from pCCD Tailored Coupled Cluster Models
Gałyńska, Marta, Boguslawski, Katharina
Published in Journal of chemical theory and computation (28.05.2024)
Published in Journal of chemical theory and computation (28.05.2024)
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