Author
Trond Saue
Other affiliations: University of Strasbourg, Norwegian Academy of Science and Letters, University of Oslo ...read more
Bio: Trond Saue is an academic researcher from University of Toulouse. The author has contributed to research in topics: Relativistic quantum chemistry & Density functional theory. The author has an hindex of 41, co-authored 102 publications receiving 6829 citations. Previous affiliations of Trond Saue include University of Strasbourg & Norwegian Academy of Science and Letters.
Papers published on a yearly basis
Papers
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Vilnius University1, University of Ferrara2, Aarhus University3, University of Oslo4, Royal Institute of Technology5, Electromagnetic Geoservices6, University of Trieste7, Norwegian Computing Center8, University of Southern Denmark9, University of Santiago de Compostela10, Danske Bank11, Ruhr University Bochum12, Norwegian Meteorological Institute13, Norwegian Defence Research Establishment14, University of Auckland15, Norwegian University of Science and Technology16, Information Technology University17, Technical University of Ostrava18, Linköping University19, Karlsruhe Institute of Technology20, ETH Zurich21, Australian National University22, University of Modena and Reggio Emilia23, Cisco Systems, Inc.24, University of Buenos Aires25, University of Copenhagen26, University of Erlangen-Nuremberg27, Kazimierz Wielki University in Bydgoszcz28, National Scientific and Technical Research Council29, University of Valencia30, Paul Sabatier University31, University of Melbourne32, University of Nottingham33, University of Bristol34, CLC bio35, Princeton University36, La Trobe University37, Clemson University38
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.
Abstract: 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, MOller-Plesset, confi ...
1,212 citations
TL;DR: The authors report the implementation of a simple one-step method for obtaining an infinite-order two-component (IOTC) relativistic Hamiltonian using matrix algebra, and applies the IOTC Hamiltonian to calculations of excitation and ionization energies as well as electric and magnetic properties of the radon atom.
Abstract: The authors report the implementation of a simple one-step method for obtaining an infinite-order two-component (IOTC) relativistic Hamiltonian using matrix algebra. They apply the IOTC Hamiltonian to calculations of excitation and ionization energies as well as electric and magnetic properties of the radon atom. The results are compared to corresponding calculations using identical basis sets and based on the four-component Dirac-Coulomb Hamiltonian as well as Douglas-Kroll-Hess and zeroth-order regular approximation Hamiltonians, all implemented in the DIRAC program package, thus allowing a comprehensive comparison of relativistic Hamiltonians within the finite basis approximation.
432 citations
TL;DR: Entering Dirac territory: This Minireview provides a guide to two- and four-component relativistic Hamiltonians for use in quantum chemistry with particular emphasis on the recently developed eXact two-component (X2C) Hamiltonian.
Abstract: Entering Dirac territory: This Minireview provides a guide to two- and four-component relativistic Hamiltonians for use in quantum chemistry with particular emphasis on the recently developed eXact two-component (X2C) Hamiltonian.
383 citations
TL;DR: It is demonstrated how the two-component relativistic calculations with properly transformed two-electron interaction can be simulated at the four-component level by projection techniques, thus allowing an assessment of errors introduced by more approximate schemes.
Abstract: A new approach for relativistic correlated electron structure calculations is proposed by which a transformation to a two-spinor basis is carried out after solving the four-component relativistic Hartree–Fock equations. The method is shown to be more accurate than approaches that apply an a priori transformation to a two-spinor basis. We also demonstrate how the two-component relativistic calculations with properly transformed two-electron interaction can be simulated at the four-component level by projection techniques, thus allowing an assessment of errors introduced by more approximate schemes.
197 citations
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Journal Article•
28,685 citations
01 Jan 2005
TL;DR: The Monthly Notices as mentioned in this paper is one of the three largest general primary astronomical research publications in the world, published by the Royal Astronomical Society (RAE), and it is the most widely cited journal in astronomy.
Abstract: Monthly Notices is one of the three largest general primary astronomical research publications. It is an international journal, published by the Royal Astronomical Society. This article 1 describes its publication policy and practice.
2,091 citations
01 Feb 1995
TL;DR: In this paper, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
Abstract: : The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg
1,652 citations
TL;DR: The future of a particularly promising class of materials for hydrogen storage, namely the catalytically enhanced complex metal hydrides, is discussed and the predictions are supported by thermodynamics considerations, calculations derived from molecular orbital (MO) theory and backed up by simple chemical insights and intuition.
Abstract: This review focuses on key aspects of the thermal decomposition of multinary or mixed hydride materials, with a particular emphasis on the rational control and chemical tuning of the strategically important thermal decomposition temperature of such hydrides, Tdec. An attempt is also made to predict the thermal stability of as-yet unknown, elusive or even unknown hydrides. The future of a particularly promising class of materials for hydrogen storage, namely the catalytically enhanced complex metal hydrides, is discussed. The predictions are supported by thermodynamics considerations, calculations derived from molecular orbital (MO) theory and backed up by simple chemical insights and intuition.
1,404 citations
TL;DR: In this contribution to the special software-centered issue, the ORCA program package is described, which is a widely used program in various areas of chemistry and spectroscopy with a current user base of over 22 000 registered users in academic research and in industry.
Abstract: In this contribution to the special software-centered issue, the ORCA program package is described. We start with a short historical perspective of how the project began and go on to discuss its current feature set. ORCA has grown into a rather comprehensive general-purpose package for theoretical research in all areas of chemistry and many neighboring disciplines such as materials sciences and biochemistry. ORCA features density functional theory, a range of wavefunction based correlation methods, semi-empirical methods, and even force-field methods. A range of solvation and embedding models is featured as well as a complete intrinsic to ORCA quantum mechanics/molecular mechanics engine. A specialty of ORCA always has been a focus on transition metals and spectroscopy as well as a focus on applicability of the implemented methods to "real-life" chemical applications involving systems with a few hundred atoms. In addition to being efficient, user friendly, and, to the largest extent possible, platform independent, ORCA features a number of methods that are either unique to ORCA or have been first implemented in the course of the ORCA development. Next to a range of spectroscopic and magnetic properties, the linear- or low-order single- and multi-reference local correlation methods based on pair natural orbitals (domain based local pair natural orbital methods) should be mentioned here. Consequently, ORCA is a widely used program in various areas of chemistry and spectroscopy with a current user base of over 22 000 registered users in academic research and in industry.
1,308 citations