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48 results on '"Hald, Kasper"'

1. Venstresocialisterne og demokratiet: Demokratidebatten i VS 1979-1985

Author

Køber, Jesper Vestermark, Hald, Kasper Gubi, Køber, Jesper Vestermark, and Hald, Kasper Gubi

Abstract

English abstract: This thesis examines the socialism and democracy debate that occurred internally within the radical left-wing party ”Venstresocialisterne” from the late 1970s until 1985. This study is primarily based on posts from VS archives, specifically from VS-Bulletin and VS Intern Debat, two party membership magazines published by Venstresocialisterne, where party news and opinions where published. The newspaper Information is also heavily utilized in this thesis since it served as a mouthpiece for the radical left, particularly for members of VS, since the late 1960s. The thesis describes how the party Venstresocialisterne came to be and how it emerged from the initial representation of the new left in a Danish context, Socialistisk Folkeparti, representing a second generation of “The new left”. The democracy debate within VS primarily arose due to the Soviet invasion of Afghanistan in December 1979 and the party’s conflicted response to the invasion. However, it became a central conflict within the party over the years, branching into different aspect of ideological questions within VS. By focusing on a few selected central VS figures – Preben Wilhjelm, Ralf Pittelkow, and Erik Sigsgaard – with the purpose of exploring their different understandings and interpretations of the concept of democracy from at socialist point of view, the thesis aims to delve deeper into the debate and the arguments put forth by these key players. This exploration is conducted using Quentin Skinner's interpretation of concepts and words as political actions. This thesis concludes that there were indeed many different interpretations of the concept of democracy within the radical during the years described. From the Leninist hardliners in FFL to the radical humanistic view on human nature represented by Erik Sigsgaard in VS, the criticism from the right-wing, has not been sufficiently nuanced, as they often seem to overlook the fact that a party like VS was not one coherent size

Published
2024

2. Testing Augmented Reality Systems for Spotting Sub-Surface Impurities

Author

Hald, Kasper, Rehm, Matthias, Moeslund, Thomas B., Rannenberg, Kai, Editor-in-Chief, Sakarovitch, Jacques, Series Editor, Goedicke, Michael, Series Editor, Tatnall, Arthur, Series Editor, Neuhold, Erich J., Series Editor, Pras, Aiko, Series Editor, Tröltzsch, Fredi, Series Editor, Pries-Heje, Jan, Series Editor, Whitehouse, Diane, Series Editor, Reis, Ricardo, Series Editor, Furnell, Steven, Series Editor, Furbach, Ulrich, Series Editor, Winckler, Marco, Series Editor, Rauterberg, Matthias, Series Editor, Barricelli, Barbara Rita, editor, Roto, Virpi, editor, Clemmensen, Torkil, editor, Campos, Pedro, editor, Lopes, Arminda, editor, Gonçalves, Frederica, editor, and Abdelnour-Nocera, José, editor

Published
2019
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3. Augmented Reality Technology for Displaying Close-Proximity Sub-Surface Positions

Author

Hald, Kasper, Rehm, Matthias, Moeslund, Thomas B., Goos, Gerhard, Founding Editor, Hartmanis, Juris, Founding Editor, Bertino, Elisa, Editorial Board Member, Gao, Wen, Editorial Board Member, Steffen, Bernhard, Editorial Board Member, Woeginger, Gerhard, Editorial Board Member, Yung, Moti, Editorial Board Member, Lamas, David, editor, Loizides, Fernando, editor, Nacke, Lennart, editor, Petrie, Helen, editor, Winckler, Marco, editor, and Zaphiris, Panayiotis, editor

Published
2019
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4. Benchmark Movement Data Set for Trust Assessment in Human Robot Collaboration.

Author

Rehm, Matthias, Hald, Kasper, and Pontikis, Ioannis

Subjects
INDUSTRIAL robots, MACHINE learning, SOCIAL interaction, ALGORITHMS, ROBOTS, MOTION capture (Human mechanics)
Abstract

Trust is a factor that is becoming more prominent in human robot interaction research. Only few approaches so far tackle the challenge of data-driven trust assessment. In this paper, we present a data set consisting of motion tracking data from an industrial human robot collaboration task. The data is collected during a trust manipulation experiment that has been designed to elicit different trust levels in the participants. Additionally, participants filled out a standard trust questionnaire. The data set allows for developing and testing data-driven trust assessment algorithms. [ABSTRACT FROM AUTHOR]

Published
2024
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5. Ring a Bell? Adaptive Auditory Game Feedback to Sustain Performance in Stroke Rehabilitation

Author

Hald, Kasper, Knoche, Hendrik, Akan, Ozgur, Series editor, Bellavista, Paolo, Series editor, Cao, Jiannong, Series editor, Coulson, Geoffrey, Series editor, Dressler, Falko, Series editor, Ferrari, Domenico, Series editor, Gerla, Mario, Series editor, Kobayashi, Hisashi, Series editor, Palazzo, Sergio, Series editor, Sahni, Sartaj, Series editor, Shen, Xuemin Sherman, Series editor, Stan, Mircea, Series editor, Xiaohua, Jia, Series editor, Zomaya, Albert Y., Series editor, Giokas, Kostas, editor, Bokor, Laszlo, editor, and Hopfgartner, Frank, editor

Published
2017
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9. Determining Movement Measures for Trust Assessment in Human-Robot Collaboration Using IMU-Based Motion Tracking

Author

Hald, Kasper and Rehm, Matthias

Subjects
human robot collaboration, Human Robot Interaction, SDG 8 - Decent Work and Economic Growth, Movement Analysis, SDG 9 - Industry, Innovation, and Infrastructure, human robot trust
Abstract

Close-proximity human-robot collaboration (HRC) requires an appropriate level of trust from the operator to the robot to maintain safety and efficiency. Maintaining an appropriate trust level during robot-aided production requires non-obstructive real-time human-robot trust assessment. To this end we performed an experiment with 20 participants performing two types of HRC tasks in close proximity to a Kuka KR 300 R2500 ultra robot. The two tasks involved collaborative transport of textiles and collaborative draping, respectively. During the experiment we performed full body motion tracking and administered human-robot trust questionnaires in order investigate the correlation between trust and operator movement patterns. From the initial per-session analyses we see the effects of task types on movement patterns, but the correlations with trust are weak overall. Further analysis at higher temporal resolution and with correction for participants' base movement patterns are required.

Published
2023

12. Human-Robot Trust Assessment From Physical Apprehension Signals

Author

Hald, Kasper

Subjects
Human-Robot Collaboration, Human-Robot Trust, Human-Robot Interaction
Abstract

To help enable robot-augmented production, where robots assist production staff to relieve them of repetitive and strenuous tasks, the purpose of the research is enabling real-time human-robot trust assessment by inferring decreases human trust from signs of physical apprehension. To ensure safe and productive human-robot collaboration we have to ensure an appropriate level of trust in the robot, as too much trust can lead to dangerous situations, whereas too little trust can lead to loss in productivity. The main hypothesis is that if the user experiences a decrease in trust, they will increase their distance from the robot by stepping or leaning away from it.A series of experiments were performed using a Rethink Robotics Sawyer robot and an augmented reality enabled human-robot collaboration cell, using projection to display task critical information within the shared work space. Participants performed repeated tasks with the robot, midway through which the robot would disrupt the participants' expectations in order to decrease their trust towards it. Their movements were assessed using an infrared camera for body tracking to correlate it with decreases in trust.

Published
2021
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16. Benzene–argon triplet intermolecular potential energy surface.

Author

Cacheiro, Javier López, Fernández, Berta, Koch, Henrik, Makarewicz, Jan, Hald, Kasper, and Jørgensen, Poul

Subjects
POTENTIAL energy surfaces, BENZENE, ARGON
Abstract

The benzene–Ar lowest energy triplet state T[sub 1] intermolecular potential energy surface is evaluated using coupled cluster methods and the aug-cc-pVDZ basis set extended with a set of 3s3p2d1f1g midbond functions. This surface is characterized by an absolute minimum of -392.5 cm-1, where the argon atom is located on the benzene C[sub 6] axis at a distance of 3.5153 Å, and has a general shape very close to the ground state S[sub 0] and the first singlet S[sub 1] excited state surfaces. Using the T[sub 1] potential, the intermolecular vibrational energy levels were evaluated and the results compared to those for the ground S[sub 0] and the excited S[sub 1] states. The calculated fundamental frequencies for the bending and the stretching modes are lower than those in the S[sub 1] state. The calculated data for the T[sub 1] state is expected to have the same accuracy as previously calculated data for the S[sub 1] state. © 2003 American Institute of Physics. [ABSTRACT FROM AUTHOR]

Published
2003
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17. A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients.

Author

Hald, Kasper, Halkier, Asger, Jørgensen, Poul, Coriani, Sonia, Hättig, Christof, and Helgaker, Trygve

Subjects
*LAGRANGE equations, *ELECTRONIC excitation
Abstract

Using a Lagrangian formulation an integral-density direct implementation of the analytic CCSD(T) molecular gradient is presented, which circumvents the bottleneck of storing either O(N[sup 4]) two-electron integrals or O(N[sup 4]) density matrix elements on disk. Canonical orbitals are used to simplify the implementation of the frozen-core approximation and the CCSD gradient is obtained as a special case. Also a new, simplified approach to (geometrical) derivative integrals is presented. As a first application we report a full geometry optimization for the most stable isomer of SiC[sub 3] using the cc-pV5Z basis set with 368 contracted basis functions and the frozen-core approximation. [ABSTRACT FROM AUTHOR]

Published
2003
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18. Calculation of frequency-dependent polarizabilities using the approximate coupled-cluster triples model CC3.

Author

Hald, Kasper, Pawłowski, Filip, Jørgensen, Poul, and Hättig, Christof

Subjects
*POLARIZATION (Nuclear physics), *SPIN excitations
Abstract

The calculation of frequency-dependent polarizabilities is discussed for the iterative approximate coupled-cluster singles, doubles and triples model CC3. A new implementation of the linear response functions is reported, which has the same computational O(N[sup 7]) scaling as CC3 ground state calculations and uses an explicitly spin-coupled excitation space. Sample calculations are presented for the static and frequency-dependent polarizabilities of Ne and ethylene, as well as for the static polarizabilities of HF. The largest calculation employs the t-aug-cc-pVTZ basis set for ethylene giving a total of 328 basis functions. The results obtained agree well with the experimental data. [ABSTRACT FROM AUTHOR]

Published
2003
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19. Orbital nonrelaxed coupled cluster singles and doubles with perturbative triples corrections calculations of first-order one-electron properties.

Author

Hald, Kasper, Halkier, Asger, Jørgensen, Poul, and Coriani, Sonia

Subjects
*ELECTRONIC structure, *QUANTUM perturbations, *MOLECULAR orbitals
Abstract

The calculation of first-order one-electron molecular properties is discussed for an orbital nonrelaxed CCSD(T) (coupled cluster singles and doubles with perturbative triples corrections) wave function model. The conventional CCSD(T) triples amplitude equations have been generalized to contain terms that depend explicitly on the perturbation to compensate for the fact that the Hartree-Fock molecular orbitals are not allowed to relax. Results of sample calculations are presented, including the molecular electric quadrupole moment of benzene in the d-aug-cc-pVTZ basis set, which contains 564 contracted basis functions. [ABSTRACT FROM AUTHOR]

Published
2002
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20. Implementation of electronic ground states and singlet and triplet excitation energies in coupled cluster theory with approximate triples corrections.

Author

Hald, Kasper, Jørgensen, Poul, Christiansen, Ove, and Koch, Henrik

Subjects
*BENZENE, *ELECTRONIC excitation, *COUPLED mode theory (Wave-motion), *EXCITED state chemistry
Abstract

An implementation of triples corrections for the calculation of the electronic ground states and for singlet and triplet excitation energies within the CC3 model is discussed. At most objects of size V²O² and V³O are kept in memory and on disc, respectively (V is the number of virtual orbital and O is the number of occupied orbitals). The used strategy means that more terms that scales as V[sup 4]O³ has to be calculated than if the triples amplitudes are kept on disc but it allows larger cases to be handled. Sample calculations are presented for the triplet excitation energies of benzene. [ABSTRACT FROM AUTHOR]

Published
2002
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21. First-order properties for triplet excited states in the approximated coupled cluster model CC2 using an explicitly spin coupled basis.

Author

Ha¨ttig, Christof, Ko¨hn, Andreas, and Hald, Kasper

Subjects
TRIPLET state (Quantum mechanics), EXCITED state chemistry, ELECTRONIC excitation
Abstract

An implementation is reported for first-order properties of excited triplet states within the approximate coupled cluster model CC2 using an explicitly spin coupled basis for the triplet excitation manifold and the resolution of the identity (RI) approximation for the electron repulsion integrals. Results are presented for the change of the second moment of charge upon excitation in the ππ[sup *] valence and n = 3 Rydberg states of benzene. Employing large basis sets with up to 828 functions, we obtain results close to the CC2 basis set limit and are able to resolve an uncertainty in the assignment of the lowest ¹E[sub 1u], states. It is found that the often used %T[sub 1] measure for the single excitation contribution to excited states is not reliable for a comparison across different excitation operator manifolds. An alternative diagnostic is proposed which provides a unique measure for the single excitation contribution that is independent of the chosen representation of the excitation operator manifold. [ABSTRACT FROM AUTHOR]

Published
2002
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22. Triplet excitation energies in full configuration interaction and coupled-cluster theory.

Author

Larsen, Helena, Hald, Kasper, Olsen, Jeppe, and Jørgensen, Poul

Subjects
*NUCLEAR excitation, *ELECTRON configuration, *CLUSTER theory (Nuclear physics)
Abstract

Triplet excitation energies have been calculated for Ne, H[sub 2]O, HF, BH, N[sub 2], and C[sub 2] using the full configuration interaction (FCI) model and the coupled-cluster model hierarchy CCS, CC2, CCSD, CC3, and CCSDT, where CCS, CCSD, and CCSDT are the standard coupled-cluster models where singles, doubles and triples are successively added and where CC2 and CC3 are approximations to the CCSD and CCSDT models where approximations are introduced in the highest amplitude equations. Comparing the coupled-cluster excitation energies with the FCI results shows that the excitation energies are improved at each level in the hierarchy up to CC3. The CC3 and CCSDT excitation energies have similar accuracy for the single excitation dominated excitation energies, whereas the double excitation dominated excitation energies are significantly improved also from CC3 to CCSDT. Singlet excitation energies have also been calculated for HF using the coupled-cluster hierarchy up to CCSDT. Triplet and singlet excitation energies with similar single excitation weights have about the same accuracy. © 2001 American Institute of Physics. [ABSTRACT FROM AUTHOR]

Published
2001
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23. The Dalton quantum chemistry program system

Author

Aidas, Kestutis, Angeli, Celestino, Bak, Keld L., Bakken, Vebjørn, Bast, Radovan, Boman, Linus, Christiansen, Ove, Cimiraglia, Renzo, Coriani, Sonia, Dahle, Pal, Dalskov, Erik K., Ekström, Ulf, Enevoldsen, Thomas, Eriksen, Janus J., Ettenhuber, Patrick, Fernández, Berta, Ferrighi, Lara, Fliegl, Heike, Frediani, Luca, Hald, Kasper, Halkier, Asger, Hättig, Christof, Heiberg, Hanne, Helgaker, Trygve, Hennum, Alf Christian, Hettema, Hinne, Hjertenæs, Eirik, Høst, Stinne, Høyvik, Ida-Marie, Iozzi, Maria Francesca, Jansík, Branislav, Jensen, Hans Jørgen Aa., Jonsson, Dan, Jørgensen, Poul, Kauczor, Joanna, Kirpekar, Sheela, Kjærgaard, Thomas, Klopper, Wim, Knecht, Stefan, Kobayashi, Rika, Koch, Henrik, Kongsted, Jacob, Krapp, Andreas, Kristensen, Kasper, Ligabue, Andrea, Lutnæs, Ola B., Melo, Juan I., Mikkelsen, Kurt V., Myhre, Rolf H., Neiss, Christian, Nielsen, Christian B., Norman, Patrick, Olsen, Jeppe, Olsen, Jógvan Magnus H., Osted, Anders, Packer, Martin J., Pawlowski, Filip, Pedersen, Thomas B., Provasi, Patricio F., Reine, Simen, Rinkevicius, Zilvinas, Ruden, Torgeir A., Ruud, Kenneth, Rybkin, Vladimir V., Sałek, Pawel, Samson, Claire C. M., Sanchez de Merás, Alfredo, Saue, Trond, Sauer, Stephan P. A., Schimmelpfennig, Bernd, Sneskov, Kristian, Steindal, Arnfinn H., Sylvester-Hvid, Kristian O., Taylor, Peter R., Teale, Andrew M., Tellgren, Erik I., Tew, David P., Thorvaldsen, Andreas J., Thøgersen, Lea, Vahtras, Olav, Watson, Mark A., Wilson, David J. D., Ziolkowski, Marcin, Ågren, Hans, Aidas, Kestuti, Angeli, Celestino, Bak, Keld L., Bakken, Vebjørn, Bast, Radovan, Boman, Linu, Christiansen, Ove, Cimiraglia, Renzo, Coriani, Sonia, Dahle, Pål, Dalskov, Erik K., Ekström, Ulf, Enevoldsen, Thoma, Eriksen, Janus J., Ettenhuber, Patrick, Fernández, Berta, Ferrighi, Lara, Fliegl, Heike, Frediani, Luca, Hald, Kasper, Halkier, Asger, Hättig, Christof, Heiberg, Hanne, Helgaker, Trygve, Hennum, Alf Christian, Hettema, Hinne, Hjertenæs, Eirik, Høst, Stinne, Høyvik, Ida-Marie, Iozzi, Maria Francesca, Jansík, Branislav, Jensen, Hans Jørgen Aa, Jonsson, Dan, Jørgensen, Poul, Kauczor, Joanna, Kirpekar, Sheela, Kjærgaard, Thoma, Klopper, Wim, Knecht, Stefan, Kobayashi, Rika, Koch, Henrik, Kongsted, Jacob, Krapp, Andrea, Kristensen, Kasper, Ligabue, Andrea, Lutnæs, Ola B., Melo, Juan I., Mikkelsen, Kurt V., Myhre, Rolf H., Neiss, Christian, Nielsen, Christian B., Norman, Patrick, Olsen, Jeppe, Olsen, Jógvan Magnus H., Osted, Ander, Packer, Martin J., Pawlowski, Filip, Pedersen, Thomas B., Provasi, Patricio F., Reine, Simen, Rinkevicius, Zilvina, Ruden, Torgeir A., Ruud, Kenneth, Rybkin, Vladimir V., Sałek, Pawel, Samson, Claire C. M., de Merás, Alfredo Sánchez, Saue, Trond, Sauer, Stephan P. A., Schimmelpfennig, Bernd, Sneskov, Kristian, Steindal, Arnfinn H., Sylvester-Hvid, Kristian O., Taylor, Peter R., Teale, Andrew M., Tellgren, Erik I., Tew, David P., Thorvaldsen, Andreas J., Thøgersen, Lea, Vahtras, Olav, Watson, Mark A., Wilson, David J. D., Ziolkowski, Marcin, Ågren, Hans, Dipartimento di Chimica, Università degli Studi di Ferrara (UniFE), Centre for Theoretical and Computational Chemistry [Oslo] (CTCC), Department of Chemistry [Oslo], Faculty of Mathematics and Natural Sciences [Oslo], University of Oslo (UiO)-University of Oslo (UiO)-Faculty of Mathematics and Natural Sciences [Oslo], University of Oslo (UiO)-University of Oslo (UiO), Groupe Méthodes et outils de la chimie quantique (LCPQ) (GMO), Laboratoire de Chimie et Physique Quantiques (LCPQ), Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC)-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut de Chimie du CNRS (INC), Department of Physics, Chemistry and Biology, Amsterdam Center for Multiscale Modeling, Vrije Universiteit Amsterdam [Amsterdam] (VU), Laboratory of the Department of Oncology (DEPARTMENT OF ONCOLOGY), Herlev and Gentofte Hospital, Norwegian Meteorological Institute [Oslo] (MET), Teoretisk Kemi, Aarhus University [Aarhus], Centre for Biodiversity Dynamics, Norwegian University of Science and Technology [Trondheim] (NTNU), Norwegian University of Science and Technology (NTNU)-Norwegian University of Science and Technology (NTNU), Karlsruhe Institute of Technology (KIT), Department of Theoretical Chemistry, University Düsseldorf, Department of Mathematics, Tokyo University of Science, Institut Jean-Pierre Bourgin (IJPB), Institut National de la Recherche Agronomique (INRA)-AgroParisTech, Department of Environmental Engineering, Technical University of Denmark [Lyngby] (DTU), Computer Services Networks and Systems, Università degli Studi di Modena e Reggio Emilia (UNIMORE), Hammersmith Hospital, Imperial College, London, Department of Haematology, Niels Bohr Institute [Copenhagen] (NBI), Faculty of Science [Copenhagen], University of Copenhagen = Københavns Universitet (KU)-University of Copenhagen = Københavns Universitet (KU), Centre d'études biologiques de Chizé (CEBC), Centre National de la Recherche Scientifique (CNRS), Centre for Theoretical and Computational Chemistry, University of Tromsø (UiT), Department of Electronics Materials and Devices, Ivanovo State University of Chemistry and Technology, Department of Chemistry [Copenhagen], Institut für Nukleare Entsorgung (INE), Karlsruher Institut für Technologie (KIT), Department of Pharmacology, Skaggs School of Pharmacy & Pharmaceutical Sciences, University of California [San Diego] (UC San Diego), University of California-University of California, School of Chemistry, University of Nottingham, UK (UON), Theoretical Chemistry, Royal Institute of Technology [Stockholm] (KTH ), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS), Norwegian Meteorological Institute, Bakke, Vebjørn, Hjertenaes, Eirik, Høyvik, Ida Marie, Jensen, Hans Jørgen A. a., Kjaergaard, Thoma, Lutnaes, Ola B., Sánchez de Merás, Alfredo, Sylvester Hvid, Kristian O., Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), and Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)

Subjects
Materials Chemistry2506 Metals and Alloys, Software Focus, Ab initio electronic structure methods structure methods, ab initio calculations, VDP::Mathematics and natural science: 400::Chemistry: 440::Theoretical chemistry, quantum chemistry: 444, Computer Science Applications1707 Computer Vision and Pattern Recognition, Quantum chemistry program, Ab-initio methods, Scientific Software, Quantum Chemistry, Molecular properties, Biochemistry, Algorithms, [Electronic Structure Theory], Algorithm, Molecular propertie, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Computational Chemistry, Computational Mathematic, Faculty of Science, Physical and Theoretical Chemistry, VDP::Matematikk og Naturvitenskap: 400::Kjemi: 440::Teoretisk kjemi, kvantekjemi: 444
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, Møller–Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environmental effects may be included using various dielectric-medium and quantum-mechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. Dalton is distributed at no cost from http://www.daltonprogram.org for a number of UNIX platforms. © 2013 John Wiley & Sons, Ltd. This is an open access article under the terms of the Creative Commons Attribution-NonCommercial-NoDerivs License, (CC BY-NC-ND 3.0)

Published
2014
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25. The Dalton quantum chemistry program system

Author

Aidas, Kestudis, Angeli, Celestino, Bak, Keld L., Bakken, Vebjørn, Bast, Radovan, Boman, Linus, Chistiansen, Ove, Coriani, Sonia, Dahle, Pål, Dalskov, Eric K., Ekström, Ulf, Enevoldsen, Thomas, Eriksen, Janus J., Ettenhuber, Patrick, Fernández, Berta, Ferrighi, Lara, Fliegl, Heike, Frediani, Luca, Hald, Kasper, Kalkier, Asger, Hättig, Chistof, Heiberg, Hanne, Helgaker, Trygve, Hennum, Alf Christian, Hettema, Hinne, Hjertenæs, Eirik, Høst, Stinne, Melo, Juan Ignacio, and Provasi, Patricio Federico

Subjects
purl.org/becyt/ford/1 [https], COMPUTATIONAL, Física Atómica, Molecular y Química, MOLECULAR, DALTON, Ciencias Físicas, PROGRAM, purl.org/becyt/ford/1.3 [https], CIENCIAS NATURALES Y EXACTAS, PROPERTIES
Abstract

Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational selfconsistent-field, Møller–Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environmental effects may be included using various dielectric-medium and quantummechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. Dalton is distributed at no cost from http://www.daltonprogram.org for a number of UNIX platforms. Fil: Aidas, Kestudis. Vilnius University; Lituania Fil: Angeli, Celestino. Universita Di Ferrara; Italia Fil: Bak, Keld L.. University Aarhus; Dinamarca Fil: Bakken, Vebjørn. University Of Oslo; Noruega Fil: Bast, Radovan. KTH Royal Institute of Techology; Suecia Fil: Boman, Linus. EMGS ASA; Noruega Fil: Chistiansen, Ove. Universita Di Ferrara; Italia Fil: Coriani, Sonia. Universita Degli Studi Di Trieste; Italia Fil: Dahle, Pål. Norwegian Computer Center; Noruega Fil: Dalskov, Eric K.. Systematic; Dinamarca Fil: Ekström, Ulf. University Of Oslo; Noruega Fil: Enevoldsen, Thomas. University of Southern Denmark; Dinamarca Fil: Eriksen, Janus J.. University Aarhus; Dinamarca Fil: Ettenhuber, Patrick. University Aarhus; Dinamarca Fil: Fernández, Berta. Universidad de Santiago de Compostela; España Fil: Ferrighi, Lara. University of Norway; Noruega Fil: Fliegl, Heike. University Of Oslo; Noruega Fil: Frediani, Luca. University of Norway; Noruega Fil: Hald, Kasper. Danske Bank; Dinamarca Fil: Kalkier, Asger. CSC Scandihealth; Dinamarca Fil: Hättig, Chistof. Ruhr-universität Bochum; Alemania Fil: Heiberg, Hanne. Norwegian Meterological Institute; Noruega Fil: Helgaker, Trygve. University Of Oslo; Noruega Fil: Hennum, Alf Christian. Norwegian Defence Research Establishment; Noruega Fil: Hettema, Hinne. The University Of Auckland; Nueva Zelanda Fil: Hjertenæs, Eirik. Norwegian University of Science and Technology; Noruega Fil: Høst, Stinne. University Aarhus; Dinamarca Fil: Melo, Juan Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina Fil: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnologica; Argentina

Published
2014
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26. The Dalton quantum chemistry program system

Author

Aidas, Kestutis, Angeli, Celestino, Bak, Keld L., Bast, Radovan, Boman, Linus, Christiansen, Ove, Cimiraglia, Renzo, Coriani, Sonia, Dalskov, Erik K., Enevoldsen, Thomas, Eriksen, Janus J., Ettenhuber, Patrick, Ferrighi, Lara, Fliegl, Heike, Frediani, Luca, Hald, Kasper, Halkier, Asger, Heiberg, Hanne, Helgaker, Trygve, Hennum, Alf Christian, Hettema, Hinne, Hjertenaes, Eirik, Iozzi, Maria Francesca, Jonsson, Dan, Kauczor, Joanna, Kirpekar, Sheela, Kjaergaard, Thomas, Klopper, Wim, Knecht, Stefan, Kobayashi, Rika, Koch, Henrik, Kongsted, Jacob, Krapp, Andreas, Kristensen, Kasper, Ligabue, Andrea, Lutnaes, Ola B., Melo, Juan I., Mikkelsen, Kurt V., Myhre, Rolf H., Neiss, Christian, Nielsen, Christian B., Norman, Patrick, Olsen, Jeppe, Osted, Anders, Packer, Martin J., Pawlowski, Filip, Pedersen, Thomas B., Provasi, Patricio F., Reine, Simen, Rinkevicius, Zilvinas, Ruden, Torgeir A., Ruud, Kenneth, Rybkin, Vladimir V., Sa?ek, Pawel, Samson, Claire C. M., Saue, Trond, Sauer, Stephan P. A., Schimmelpfennig, Bernd, Sneskov, Kristian, Steindal, Arnfinn H., Sylvester-Hvid, Kristian O., Taylor, Peter R., Teale, Andrew M., Tellgren, Erik I., Tew, David P., Thorvaldsen, Andreas J., Vahtras, Olav, Watson, Mark A., Wilson, David J. D., and Ziolkowski, Marcin

Published
2013

41. ALIGNMENT OF NEUTRAL MOLECULES BY A STRONG NONRESONANT LASER FIELD.

Author

HIROFUMI SAKAI, LARSEN, JAKOB JUUL, SAFVAN, C. P., WENDT-LARSEN, IDA, HILLIGSΦE, KAREN MARIE, HALD, KASPER, and STAPELFELDT, HENRIK

Subjects
MOLECULAR physics, LASER pulses, DIPOLE moments, PHOTODISSOCIATION, ELECTRIC fields, IMAGING systems
Published
2000

46. An analysis and implementation of a general coupled cluster approach to excitation energies with application to the B[sub 2] molecule.

Author

Hald, Kasper, Jørgensen, Poul, Olsen, Jeppe, and Jaszun´ski, Michał

Subjects
*BORON compounds, *CLUSTER theory (Nuclear physics)
Abstract

A general scheme is presented for the calculation of excitation energies using the standard coupled cluster hierarchy and a simple implementation is described for the higher standard models. An error analysis is performed to find to what order excitation energies in different coupled cluster models are correct. The analysis includes both the standard coupled cluster hierarchy as well as the approximate models and considers excitations to states that are dominated by one, two, and three electron replacements compared to the reference state. Calculations are presented up to the quadruple excitation level for the open shell B[sub 2] molecule using an excited closed shell state as reference state to emphasize the usefulness of the order analysis. The coupled cluster excitation energies are compared to full configuration interaction results. © 2001 American Institute of Physics. [ABSTRACT FROM AUTHOR]

Published
2001
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47. Implementation of electronic ground states and singlet and triplet excitation energies in coupled cluster theory with approximate triples corrections

Author

Henrik Koch, Kasper Hald, Ove Christiansen, Poul Jørgensen, Hald, Kasper, Jørgensen, Poul, Christiansen, Ove, and Koch, Henrik

Subjects
Physics, Coupled cluster, Amplitude, Atomic orbital, Theoretical chemistry, General Physics and Astronomy, Singlet state, Physical and Theoretical Chemistry, Triplet state, Atomic physics, Excitation, Atomic and Molecular Physics, and Optics
Abstract

An implementation of triples corrections for the calculation of the electronic ground states and for singlet and triplet excitation energies within the CC3 model is discussed. At most objects of size V2O2 and V3O are kept in memory and on disc, respectively (V is the number of virtual orbital and O is the number of occupied orbitals). The used strategy means that more terms that scales as V4O3 has to be calculated than if the triples amplitudes are kept on disc but it allows larger cases to be handled. Sample calculations are presented for the triplet excitation energies of benzene.

Published
2002

48. The Dalton quantum chemistry program system.

Author

Aidas K, Angeli C, Bak KL, Bakken V, Bast R, Boman L, Christiansen O, Cimiraglia R, Coriani S, Dahle P, Dalskov EK, Ekström U, Enevoldsen T, Eriksen JJ, Ettenhuber P, Fernández B, Ferrighi L, Fliegl H, Frediani L, Hald K, Halkier A, Hättig C, Heiberg H, Helgaker T, Hennum AC, Hettema H, Hjertenæs E, Høst S, Høyvik IM, Iozzi MF, Jansík B, Jensen HJ, Jonsson D, Jørgensen P, Kauczor J, Kirpekar S, Kjærgaard T, Klopper W, Knecht S, Kobayashi R, Koch H, Kongsted J, Krapp A, Kristensen K, Ligabue A, Lutnæs OB, Melo JI, Mikkelsen KV, Myhre RH, Neiss C, Nielsen CB, Norman P, Olsen J, Olsen JM, Osted A, Packer MJ, Pawlowski F, Pedersen TB, Provasi PF, Reine S, Rinkevicius Z, Ruden TA, Ruud K, Rybkin VV, Sałek P, Samson CC, de Merás AS, Saue T, Sauer SP, Schimmelpfennig B, Sneskov K, Steindal AH, Sylvester-Hvid KO, Taylor PR, Teale AM, Tellgren EI, Tew DP, Thorvaldsen AJ, Thøgersen L, Vahtras O, Watson MA, Wilson DJ, Ziolkowski M, and Agren H

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, Møller-Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environmental effects may be included using various dielectric-medium and quantum-mechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. Dalton is distributed at no cost from http://www.daltonprogram.org for a number of UNIX platforms.

Published
2014
Full Text
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