Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
Helgaker, Trygve, Coriani, Sonia, Jørgensen, Poul, Kristensen, Kasper, Olsen, Jeppe, Ruud, Kenneth
Published in Chemical reviews (11.01.2012)
Published in Chemical reviews (11.01.2012)
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Journal Article
Excitation energies in density functional theory: an evaluation and a diagnostic test
Peach, Michael J G, Benfield, Peter, Helgaker, Trygve, Tozer, David J
Published in The Journal of chemical physics (28.01.2008)
Published in The Journal of chemical physics (28.01.2008)
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Journal Article
Coupled-cluster theory for atoms and molecules in strong magnetic fields
Stopkowicz, Stella, Gauss, Jürgen, Lange, Kai K, Tellgren, Erik I, Helgaker, Trygve
Published in The Journal of chemical physics (21.08.2015)
Published in The Journal of chemical physics (21.08.2015)
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Journal Article
Analytic calculation of the Berry curvature and diagonal Born-Oppenheimer correction for molecular systems in uniform magnetic fields
Culpitt, Tanner, Peters, Laurens D M, Tellgren, Erik I, Helgaker, Trygve
Published in The Journal of chemical physics (28.01.2022)
Published in The Journal of chemical physics (28.01.2022)
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Journal Article
Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations
Teale, Andrew M, Lutnæs, Ola B, Helgaker, Trygve, Tozer, David J, Gauss, Jürgen
Published in The Journal of chemical physics (14.01.2013)
Published in The Journal of chemical physics (14.01.2013)
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Journal Article
A computational quantum-mechanical model of a molecular magnetic trap
Adamowicz, Ludwik, Stanke, Monika, Tellgren, Erik, Helgaker, Trygve
Published in The Journal of chemical physics (28.12.2018)
Published in The Journal of chemical physics (28.12.2018)
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Journal Article
Exchange-only virial relation from the adiabatic connection
Laestadius, Andre, Csirik, Mihály A., Penz, Markus, Tancogne-Dejean, Nicolas, Ruggenthaler, Michael, Rubio, Angel, Helgaker, Trygve
Published in The Journal of chemical physics (28.02.2024)
Published in The Journal of chemical physics (28.02.2024)
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Journal Article
Revealing the exotic structure of molecules in strong magnetic fields
Pemberton, Miles J., Irons, Tom J. P., Helgaker, Trygve, Teale, Andrew M.
Published in The Journal of chemical physics (28.05.2022)
Published in The Journal of chemical physics (28.05.2022)
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Journal Article
Molecular vibrations in the presence of velocity-dependent forces
Tellgren, Erik I, Culpitt, Tanner, Peters, Laurens D M, Helgaker, Trygve
Published in The Journal of chemical physics (28.03.2023)
Published in The Journal of chemical physics (28.03.2023)
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Journal Article
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
Olsen, Jógvan Magnus Haugaard, Reine, Simen, Vahtras, Olav, Kjellgren, Erik, Reinholdt, Peter, Hjorth Dundas, Karen Oda, Li, Xin, Cukras, Janusz, Ringholm, Magnus, Hedegård, Erik D., Di Remigio, Roberto, List, Nanna H., Faber, Rasmus, Cabral Tenorio, Bruno Nunes, Bast, Radovan, Pedersen, Thomas Bondo, Rinkevicius, Zilvinas, Sauer, Stephan P. A., Mikkelsen, Kurt V., Kongsted, Jacob, Coriani, Sonia, Ruud, Kenneth, Helgaker, Trygve, Jensen, Hans Jørgen Aa, Norman, Patrick
Published in The Journal of chemical physics (07.06.2020)
Published in The Journal of chemical physics (07.06.2020)
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Journal Article
Molecular dynamics of linear molecules in strong magnetic fields
Monzel, Laurenz, Pausch, Ansgar, Peters, Laurens D. M., Tellgren, Erik I., Helgaker, Trygve, Klopper, Wim
Published in The Journal of chemical physics (07.08.2022)
Published in The Journal of chemical physics (07.08.2022)
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Journal Article
Differentiable but exact formulation of density-functional theory
Kvaal, Simen, Ekström, Ulf, Teale, Andrew M, Helgaker, Trygve
Published in The Journal of chemical physics (14.05.2014)
Published in The Journal of chemical physics (14.05.2014)
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Journal Article
Calculation of NMR Spin–Spin Coupling Constants in Strychnine
Helgaker, Trygve, Jaszuński, Michał, Świder, Paweł
Published in Journal of organic chemistry (18.11.2016)
Published in Journal of organic chemistry (18.11.2016)
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Journal Article
Current Density Functional Theory Using Meta-Generalized Gradient Exchange-Correlation Functionals
Furness, James W, Verbeke, Joachim, Tellgren, Erik I, Stopkowicz, Stella, Ekström, Ulf, Helgaker, Trygve, Teale, Andrew M
Published in Journal of chemical theory and computation (08.09.2015)
Published in Journal of chemical theory and computation (08.09.2015)
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Journal Article
Fractional Electron Loss in Approximate DFT and Hartree–Fock Theory
Peach, Michael J. G, Teale, Andrew M, Helgaker, Trygve, Tozer, David J
Published in Journal of chemical theory and computation (10.11.2015)
Published in Journal of chemical theory and computation (10.11.2015)
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Journal Article