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Filip Pawłowski
Researcher at Auburn University
Publications - 63
Citations - 2968
Filip Pawłowski is an academic researcher from Auburn University. The author has contributed to research in topics: Coupled cluster & Excited state. The author has an hindex of 23, co-authored 59 publications receiving 2602 citations. Previous affiliations of Filip Pawłowski include Aarhus University & University of Warsaw.
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Journal ArticleDOI
The Dalton quantum chemistry program system
Kestutis Aidas,Celestino Angeli,Keld L. Bak,Vebjørn Bakken,Radovan Bast,Linus Boman,Ove Christiansen,Renzo Cimiraglia,Sonja Coriani,Pål Dahle,Erik K. Dalskov,Ulf Ekström,Thomas Enevoldsen,Janus J. Eriksen,Patrick Ettenhuber,Berta Fernández,Lara Ferrighi,Heike Fliegl,Luca Frediani,Kasper Hald,Asger Halkier,Christof Hättig,Hanne Heiberg,Trygve Helgaker,Alf C. Hennum,Hinne Hettema,Eirik Hjertenæs,Stine Høst,Ida-Marie Høyvik,Maria Francesca Iozzi,Brannislav Jansik,Hans-Jørgen Aa. Jensen,Dan Jonsson,Poul Jørgensen,Johanna Kauczor,Sheela Kirpekar,Thomas Kjærgaard,Wim Klopper,Stefan Knecht,Rika Kobayashi,Henrik Koch,Jacob Kongsted,Andreas Krapp,Kasper Kristensen,Andrea Ligabue,Ola B. Lutnæs,Juan Ignacio Melo,Kurt V. Mikkelsen,Rolf H. Myhre,Christian Neiss,Christian B. Nielsen,Patrick Norman,Jeppe Olsen,Jógvan Magnus Haugaard Olsen,Anders Osted,Martin J. Packer,Filip Pawłowski,Thomas Bondo Pedersen,Patricio Federico Provasi,Simen Reine,Zilvinas Rinkevicius,Torgeir A. Ruden,Kenneth Ruud,Vladimir V. Rybkin,Paweł Sałek,Claire C. M. Samson,Alfredo Sánchez de Merás,Trond Saue,Stephan P. A. Sauer,Bernd Schimmelpfennig,Kristian Sneskov,Arnfinn Hykkerud Steindal,Kristian O. Sylvester-Hvid,Peter R. Taylor,Andrew M. Teale,Erik I. Tellgren,David P. Tew,Andreas J. Thorvaldsen,Lea Thøgersen,Olav Vahtras,Mark A. Watson,David J. D. Wilson,Marcin Ziółkowski,Hans Ågren +83 more
TL;DR: Dalton is a powerful general‐purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational self‐consistent‐field, Møller–Plesset, configuration‐interaction, and coupled‐cluster levels of theory.
Journal ArticleDOI
Molecular equilibrium structures from experimental rotational constants and calculated vibration–rotation interaction constants
Filip Pawłowski,Poul Jørgensen,Jeppe Olsen,Flemming Hegelund,Trygve Helgaker,Jürgen Gauss,Keld L. Bak,John F. Stanton +7 more
TL;DR: In this paper, Hartree-Fock vibration-rotation interaction constants have been calculated for 18 single-configuration dominated molecules containing hydrogen and first-row atoms at various standard levels of ab initio theory.
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Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory.
Martin J. Paterson,Ove Christiansen,Filip Pawłowski,Poul Jørgensen,Christof Hättig,Trygve Helgaker,Paweł Sałek +6 more
TL;DR: The results show that the CAM-B3LYP functional, when used in conjuction with a one-particle basis-set containing diffuse functions, has much promise; however, care must still be exercised for diffuse Rydberg-type states.
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Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution
Jacob Kongsted,Thomas Bondo Pedersen,Mikkel Strange,Anders Osted,Aage E. Hansen,Kurt V. Mikkelsen,Filip Pawłowski,Poul Jørgensen,Christof Hättig +8 more
TL;DR: In this article, the authors presented ab initio calculations of the optical rotation of S-propylene oxide in both gas phase and solution using the coupled cluster methodology combined with a dielectric continuum description of the solvent.
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Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory.
Sonia Coriani,Stinne Høst,Branislav Jansík,Lea Thøgersen,Jeppe Olsen,Poul Jørgensen,Simen Reine,Filip Pawłowski,Trygve Helgaker,Paweł Sałek +9 more
TL;DR: A linear-scaling implementation of Hartree-Fock and Kohn-Sham self-consistent field theories for the calculation of frequency-dependent molecular response properties and excitation energies is presented, based on a nonredundant exponential parametrization of the one-electron density matrix in the atomic-orbital basis, avoiding the use of canonical orbitals.