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Journal Articles

Divergences in classical and quantum linear response and equation of motion formulations

Erik Rosendahl Kjellgren, Peter Reinholdt, Karl Michael Ziems, Stephan P. A. Sauer, Sonia Coriani, Jacob Kongsted

J. Chem. Phys. 161, 124112 (2024)

https://doi.org/10.1063/5.0225409

Published: September 2024

View articletitled, Divergences in classical and quantum linear response and equation of motion formulations

Journal Articles

Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies

Juliane H. Fuglsbjerg, Dániel Nagy, Hans Jørgen Aa. Jensen, Stephan P. A. Sauer

J. Chem. Phys. 160, 204102 (2024)

https://doi.org/10.1063/5.0197228

Published: May 2024

View articletitled, Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies

Journal Articles

The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

Erik Rosendahl Kjellgren, Peter Reinholdt, Aaron Fitzpatrick, Walter N. Talarico, Phillip W. K. Jensen, Stephan P. A. Sauer, Sonia Coriani, Stefan Knecht, Jacob Kongsted

J. Chem. Phys. 160, 124114 (2024)

https://doi.org/10.1063/5.0190594

Published: March 2024

View articletitled, The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

Journal Articles

On the performance of HRPA(D) for NMR spin–spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds

Louise Møller Jessen, Stephan P. A. Sauer

J. Chem. Phys. 160, 064102 (2024)

https://doi.org/10.1063/5.0189932

Published: February 2024

View articletitled, On the performance of HRPA(D) for NMR spin–spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds

Includes: Supplementary data

Journal Articles

Indirect nuclear spin–spin couplings with third-order contributions added to the SOPPA method

Javier Sanz Rodrigo, Andreas Erbs Hillers-Bendtsen, Frederik Ø. Kjeldal, Nicolai M. Høyer, Kurt V. Mikkelsen, Stephan P. A. Sauer

J. Chem. Phys. 158, 124118 (2023)

https://doi.org/10.1063/5.0140117

Published: March 2023

View articletitled, Indirect nuclear spin–spin couplings with third-order contributions added to the SOPPA method

Journal Articles

A tale of two vectors: A Lanczos algorithm for calculating RPA mean excitation energies

Luna Zamok, Sonia Coriani, Stephan P. A. Sauer

J. Chem. Phys. 156, 014102 (2022)

https://doi.org/10.1063/5.0071144

Published: January 2022

View articletitled, A tale of two vectors: A Lanczos algorithm for calculating RPA mean excitation energies

Includes: Supplementary data

Journal Articles

Benchmarking doubles-corrected random-phase approximation methods for frequency dependent polarizabilities: Aromatic molecules calculated at the RPA, HRPA, RPA(D), HRPA(D), and SOPPA levels

Maria W. Jørgensen, Stephan P. A. Sauer

J. Chem. Phys. 152, 234101 (2020)

https://doi.org/10.1063/5.0011195

Published: June 2020

View articletitled, Benchmarking doubles-corrected random-phase approximation methods for frequency dependent polarizabilities: Aromatic molecules calculated at the RPA, HRPA, RPA(D), HRPA(D), and SOPPA levels

Includes: Supplementary data

Journal Articles

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

J. Chem. Phys. 152, 214115 (2020)

https://doi.org/10.1063/1.5144298

Published: June 2020

View articletitled, Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

Journal Articles

The Second-Order-Polarization-Propagator-Approximation (SOPPA) in a four-component spinor basis

Anna Kristina Schnack-Petersen, Mats Simmermacher, Elke Fasshauer, Hans Jørgen Aa. Jensen, Stephan P. A. Sauer

J. Chem. Phys. 152, 134113 (2020)

https://doi.org/10.1063/5.0002389

Published: April 2020

View articletitled, The Second-Order-Polarization-Propagator-Approximation (SOPPA) in a four-component spinor basis

Journal Articles

Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg

Patrick A. Aggelund, Stephan P. A. Sauer, Frank Jensen

J. Chem. Phys. 149, 044117 (2018)

https://doi.org/10.1063/1.5034109

Published: July 2018

View articletitled, Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg

Journal Articles

Z-dependence of mean excitation energies for second and third row atoms and their ions

Stephan P. A. Sauer, John R. Sabin, Jens Oddershede

J. Chem. Phys. 148, 174307 (2018)

https://doi.org/10.1063/1.5027708

Published: May 2018

View articletitled, Z-dependence of mean excitation energies for second and third row atoms and their ions

Journal Articles

SOPPA and CCSD vibrational corrections to NMR indirect spin-spin coupling constants of small hydrocarbons

Rasmus Faber, Stephan P. A. Sauer

AIP Conf. Proc. 1702, 090035 (2015)

https://doi.org/10.1063/1.4938843

Published: December 2015

View articletitled, SOPPA and CCSD vibrational corrections to NMR indirect spin-spin coupling constants of small hydrocarbons

Journal Articles

On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

M. Natalia C. Zarycz, Patricio F. Provasi, Stephan P. A. Sauer

J. Chem. Phys. 143, 244107 (2015)

https://doi.org/10.1063/1.4937572

Published: December 2015

View articletitled, On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

Includes: Supplementary data

Journal Articles

Communication: Localized molecular orbital analysis of the effect of electron correlation on the anomalous isotope effect in the NMR spin-spin coupling constant in methane

M. Natalia C. Zarycz, Stephan P. A. Sauer, Patricio F. Provasi

J. Chem. Phys. 141, 151101 (2014)

https://doi.org/10.1063/1.4897625

Published: October 2014

View articletitled, Communication: Localized molecular orbital analysis of the effect of electron correlation on the anomalous isotope effect in the NMR spin-spin coupling constant in methane

Journal Articles

Effective potential energy curves of the ground electronic state of CH⁺

Stephan P. A. Sauer, Vladimír Špirko

J. Chem. Phys. 138, 024315 (2013)

https://doi.org/10.1063/1.4774374

Published: January 2013

View articletitled, Effective potential energy curves of the ground electronic state of CH+

Includes: Supplementary data

Journal Articles

A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane

Ivana Paidarová, Stephan P. A. Sauer

AIP Conf. Proc. 1504, 695–698 (2012)

https://doi.org/10.1063/1.4771790

Published: December 2012

View articletitled, A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane

Journal Articles

Symmetry, vibrational energy redistribution and vibronic coupling: The internal conversion processes of cycloketones

Thomas S. Kuhlman, Stephan P. A. Sauer, Theis I. Sølling, Klaus B. Møller

J. Chem. Phys. 137, 22A522 (2012)

https://doi.org/10.1063/1.4742313

Published: August 2012

View articletitled, Symmetry, vibrational energy redistribution and vibronic coupling: The internal conversion processes of cycloketones

Includes: Supplementary data

Journal Articles

Nuclear magnetic resonance shielding constants and chemical shifts in linear ¹⁹⁹Hg compounds: A comparison of three relativistic computational methods

Vaida Arcisauskaite, Juan I. Melo, Lars Hemmingsen, Stephan P. A. Sauer

J. Chem. Phys. 135, 044306 (2011)

https://doi.org/10.1063/1.3608153

Published: July 2011

View articletitled, Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: A comparison of three relativistic computational methods

Includes: Supplementary data

Journal Articles

Benchmarking the multipole shielding polarizability/reaction field approach to solvation against QM/MM: Applications to the shielding constants of N-methylacetamide

Hanna Kjær, Stephan P. A. Sauer, Jacob Kongsted

J. Chem. Phys. 134, 044514 (2011)

https://doi.org/10.1063/1.3546033

Published: January 2011

View articletitled, Benchmarking the multipole shielding polarizability/reaction field approach to solvation against QM/MM: Applications to the shielding constants of N-methylacetamide

Includes: Supplementary data

Journal Articles

Communication: Rotational g -factor and spin-rotation constant of CH +

Stephan P. A. Sauer

J. Chem. Phys. 133, 171101 (2010)

https://doi.org/10.1063/1.3497309

Published: November 2010

View articletitled, Communication: Rotational g -factor and spin-rotation constant of CH +

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Divergences in classical and quantum linear response and equation of motion formulations

Performance of range-separated long-range SOPPA short-range density functional theory method for vertical excitation energies

The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

On the performance of HRPA(D) for NMR spin–spin coupling constants: Smaller molecules, aromatic and fluoroaromatic compounds

Indirect nuclear spin–spin couplings with third-order contributions added to the SOPPA method

A tale of two vectors: A Lanczos algorithm for calculating RPA mean excitation energies

Benchmarking doubles-corrected random-phase approximation methods for frequency dependent polarizabilities: Aromatic molecules calculated at the RPA, HRPA, RPA(D), HRPA(D), and SOPPA levels

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

The Second-Order-Polarization-Propagator-Approximation (SOPPA) in a four-component spinor basis

Development of polarization consistent basis sets for spin-spin coupling constant calculations for the atoms Li, Be, Na, and Mg

Z-dependence of mean excitation energies for second and third row atoms and their ions

SOPPA and CCSD vibrational corrections to NMR indirect spin-spin coupling constants of small hydrocarbons

On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

Communication: Localized molecular orbital analysis of the effect of electron correlation on the anomalous isotope effect in the NMR spin-spin coupling constant in methane

Effective potential energy curves of the ground electronic state of CH⁺

A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane

Symmetry, vibrational energy redistribution and vibronic coupling: The internal conversion processes of cycloketones

Nuclear magnetic resonance shielding constants and chemical shifts in linear ¹⁹⁹Hg compounds: A comparison of three relativistic computational methods

Benchmarking the multipole shielding polarizability/reaction field approach to solvation against QM/MM: Applications to the shielding constants of N-methylacetamide

Communication: Rotational g -factor and spin-rotation constant of CH +

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