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Lasse Kragh Sørensen
Lasse Kragh Sørensen
Verified email at kemi.uu.se
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OpenMolcas: From source code to insight
I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ...
Journal of chemical theory and computation 15 (11), 5925-5964, 2019
6982019
Time-dependent generalized-active-space configuration-interaction approach to photoionization dynamics of atoms and molecules
S Bauch, LK Sørensen, LB Madsen
Physical Review A 90 (6), 062508, 2014
892014
Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method
M Guo, LK Sørensen, MG Delcey, RV Pinjari, M Lundberg
Physical Chemistry Chemical Physics 18 (4), 3250-3259, 2016
862016
A relativistic 4-component general-order multi-reference coupled cluster method: initial implementation and application to HBr
T Fleig, LK Sørensen, J Olsen
Theoretical Chemistry Accounts 118, 347-356, 2007
692007
Four-component relativistic coupled cluster and configuration interaction calculations on the ground and excited states of the RbYb molecule
LK Sørensen, S Knecht, T Fleig, CM Marian
The Journal of Physical Chemistry A 113 (45), 12607-12614, 2009
542009
Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions
MG Delcey, LK Sørensen, M Vacher, RC Couto, M Lundberg
Journal of computational chemistry 40 (19), 1789-1799, 2019
512019
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
G Li Manni, I Fdez. Galván, A Alavi, F Aleotti, F Aquilante, J Autschbach, ...
Journal of Chemical Theory and Computation, 2023
422023
Applications to metal K pre-edges of transition metal dimers illustrate the approximate origin independence for the intensities in the length representation
LK Sørensen, M Guo, R Lindh, M Lundberg
Molecular Physics 115 (1-2), 174-189, 2017
422017
Molecular orbital simulations of metal 1s2p resonant inelastic X-ray scattering
M Guo, E Kallman, LK Sørensen, MG Delcey, RV Pinjari, M Lundberg
The Journal of Physical Chemistry A 120 (29), 5848-5855, 2016
352016
Two-and four-component relativistic generalized-active-space coupled cluster method: Implementation and application to BiH
LK Sørensen, J Olsen, T Fleig
The Journal of chemical physics 134 (21), 2011
322011
Extended discrete interaction model: plasmonic excitations of silver nanoparticles
VI Zakomirnyi, Z Rinkevicius, GV Baryshnikov, LK Sørensen, H Ågren
The Journal of Physical Chemistry C 123 (47), 28867-28880, 2019
252019
Correlation effects in strong-field ionization of heteronuclear diatomic molecules
HR Larsson, S Bauch, LK Sørensen, M Bonitz
Physical Review A 93 (1), 013426, 2016
252016
Fingerprinting electronic structure of heme iron by ab initio modeling of metal L-edge X-ray absorption spectra
M Guo, E Kallman, RV Pinjari, RC Couto, L Kragh Sørensen, R Lindh, ...
Journal of Chemical Theory and Computation 15 (1), 477-489, 2018
232018
Accurate calculations of the ground state and low-lying excited states of the (RbBa)+ molecular ion: a proposed system for ultracold reactive collisions
S Knecht, LK Sørensen, HJA Jensen, T Fleig, CM Marian
Journal of Physics B: Atomic, Molecular and Optical Physics 43 (5), 055101, 2010
232010
Spectroscopic and electric properties of the LiCs molecule: a coupled cluster study including higher excitations
LK Sørensen, T Fleig, J Olsen
Journal of Physics B: Atomic, Molecular and Optical Physics 42 (16), 165102, 2009
212009
Plasmonic nano-shells: atomistic discrete interaction versus classic electrodynamics models
VI Zakomirnyi, IL Rasskazov, LK Sørensen, PS Carney, Z Rinkevicius, ...
Physical Chemistry Chemical Physics 22 (24), 13467-13473, 2020
192020
Gauge origin independence in finite basis sets and perturbation theory
LK Sørensen, R Lindh, M Lundberg
Chemical Physics Letters 683, 536-542, 2017
192017
Excitation energies from relativistic coupled-cluster theory of general excitation rank: Initial implementation and application to the silicon atom and to the molecules H …
M Hubert, LK Sørensen, J Olsen, T Fleig
Physical Review A 86 (1), 012503, 2012
192012
Implementation of a semiclassical light-matter interaction using the Gauss-Hermite quadrature: A simple alternative to the multipole expansion
LK Sørensen, E Kieri, S Srivastav, M Lundberg, R Lindh
Physical Review A 99 (1), 013419, 2019
182019
A relativistic four-and two-component generalized-active-space coupled cluster method
LK Sorensen, T Fleig, S Olsen
Zeitschrift für Physikalische Chemie 224 (3-4), 671-680, 2010
152010
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