The Dalton quantum chemistry program system

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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...

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Autores principales:	Aidas, K., Angeli, C., Bak, K.L., Bakken, V., Bast, R., Boman, L., Christiansen, O., Cimiraglia, R., Coriani, S., Dahle, P., Dalskov, E.K., Ekström, U., Enevoldsen, T., Eriksen, J.J., Ettenhuber, P., Fernández, B., Ferrighi, L., Fliegl, H., Frediani, L., Hald, K., Halkier, A., Hättig, C., Heiberg, H., Helgaker, T., Hennum, A.C., Hettema, H., Hjertenæs, E., Høst, S., Høyvik, I.-M., Iozzi, M.F., Jansík, B., Jensen, H.J.A., 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, O.B., Melo, J.I., Mikkelsen, K.V., Myhre, R.H., Neiss, C., Nielsen, C.B., Norman, P., Olsen, J., Olsen, J.M.H., Osted, A., Packer, M.J., Pawlowski, F., Pedersen, T.B., Provasi, P.F., Reine, S., Rinkevicius, Z., Ruden, T.A., Ruud, K., Rybkin, V.V., Sałek, P., Samson, C.C.M., de Merás, A.S., Saue, T., Sauer, S.P.A., Schimmelpfennig, B., Sneskov, K., Steindal, A.H., Sylvester-Hvid, K.O., Taylor, P.R., Teale, A.M., Tellgren, E.I., Tew, D.P., Thorvaldsen, A.J., Thøgersen, L., Vahtras, O., Watson, M.A., Wilson, D.J.D., Ziolkowski, M., Ågren, H.
Formato:	INPR
Lenguaje:	English
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_17590876_v_n_p_Aidas
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_17590876_v_n_p_Aidas
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spelling	todo:paper_17590876_v_n_p_Aidas2023-10-03T16:32:46Z The Dalton quantum chemistry program system Aidas, K. Angeli, C. Bak, K.L. Bakken, V. Bast, R. Boman, L. Christiansen, O. Cimiraglia, R. Coriani, S. Dahle, P. Dalskov, E.K. Ekström, U. Enevoldsen, T. Eriksen, J.J. Ettenhuber, P. Fernández, B. Ferrighi, L. Fliegl, H. Frediani, L. Hald, K. Halkier, A. Hättig, C. Heiberg, H. Helgaker, T. Hennum, A.C. Hettema, H. Hjertenæs, E. Høst, S. Høyvik, I.-M. Iozzi, M.F. Jansík, B. Jensen, H.J.A. 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, O.B. Melo, J.I. Mikkelsen, K.V. Myhre, R.H. Neiss, C. Nielsen, C.B. Norman, P. Olsen, J. Olsen, J.M.H. Osted, A. Packer, M.J. Pawlowski, F. Pedersen, T.B. Provasi, P.F. Reine, S. Rinkevicius, Z. Ruden, T.A. Ruud, K. Rybkin, V.V. Sałek, P. Samson, C.C.M. de Merás, A.S. Saue, T. Sauer, S.P.A. Schimmelpfennig, B. Sneskov, K. Steindal, A.H. Sylvester-Hvid, K.O. Taylor, P.R. Teale, A.M. Tellgren, E.I. Tew, D.P. Thorvaldsen, A.J. Thøgersen, L. Vahtras, O. Watson, M.A. Wilson, D.J.D. Ziolkowski, M. Ågren, H. 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. Fil:Melo, J.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. INPR English info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_17590876_v_n_p_Aidas
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
language	English
orig_language_str_mv	English
description	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.
format	INPR
author	Aidas, K. Angeli, C. Bak, K.L. Bakken, V. Bast, R. Boman, L. Christiansen, O. Cimiraglia, R. Coriani, S. Dahle, P. Dalskov, E.K. Ekström, U. Enevoldsen, T. Eriksen, J.J. Ettenhuber, P. Fernández, B. Ferrighi, L. Fliegl, H. Frediani, L. Hald, K. Halkier, A. Hättig, C. Heiberg, H. Helgaker, T. Hennum, A.C. Hettema, H. Hjertenæs, E. Høst, S. Høyvik, I.-M. Iozzi, M.F. Jansík, B. Jensen, H.J.A. 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, O.B. Melo, J.I. Mikkelsen, K.V. Myhre, R.H. Neiss, C. Nielsen, C.B. Norman, P. Olsen, J. Olsen, J.M.H. Osted, A. Packer, M.J. Pawlowski, F. Pedersen, T.B. Provasi, P.F. Reine, S. Rinkevicius, Z. Ruden, T.A. Ruud, K. Rybkin, V.V. Sałek, P. Samson, C.C.M. de Merás, A.S. Saue, T. Sauer, S.P.A. Schimmelpfennig, B. Sneskov, K. Steindal, A.H. Sylvester-Hvid, K.O. Taylor, P.R. Teale, A.M. Tellgren, E.I. Tew, D.P. Thorvaldsen, A.J. Thøgersen, L. Vahtras, O. Watson, M.A. Wilson, D.J.D. Ziolkowski, M. Ågren, H.
spellingShingle	Aidas, K. Angeli, C. Bak, K.L. Bakken, V. Bast, R. Boman, L. Christiansen, O. Cimiraglia, R. Coriani, S. Dahle, P. Dalskov, E.K. Ekström, U. Enevoldsen, T. Eriksen, J.J. Ettenhuber, P. Fernández, B. Ferrighi, L. Fliegl, H. Frediani, L. Hald, K. Halkier, A. Hättig, C. Heiberg, H. Helgaker, T. Hennum, A.C. Hettema, H. Hjertenæs, E. Høst, S. Høyvik, I.-M. Iozzi, M.F. Jansík, B. Jensen, H.J.A. 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, O.B. Melo, J.I. Mikkelsen, K.V. Myhre, R.H. Neiss, C. Nielsen, C.B. Norman, P. Olsen, J. Olsen, J.M.H. Osted, A. Packer, M.J. Pawlowski, F. Pedersen, T.B. Provasi, P.F. Reine, S. Rinkevicius, Z. Ruden, T.A. Ruud, K. Rybkin, V.V. Sałek, P. Samson, C.C.M. de Merás, A.S. Saue, T. Sauer, S.P.A. Schimmelpfennig, B. Sneskov, K. Steindal, A.H. Sylvester-Hvid, K.O. Taylor, P.R. Teale, A.M. Tellgren, E.I. Tew, D.P. Thorvaldsen, A.J. Thøgersen, L. Vahtras, O. Watson, M.A. Wilson, D.J.D. Ziolkowski, M. Ågren, H. The Dalton quantum chemistry program system
author_facet	Aidas, K. Angeli, C. Bak, K.L. Bakken, V. Bast, R. Boman, L. Christiansen, O. Cimiraglia, R. Coriani, S. Dahle, P. Dalskov, E.K. Ekström, U. Enevoldsen, T. Eriksen, J.J. Ettenhuber, P. Fernández, B. Ferrighi, L. Fliegl, H. Frediani, L. Hald, K. Halkier, A. Hättig, C. Heiberg, H. Helgaker, T. Hennum, A.C. Hettema, H. Hjertenæs, E. Høst, S. Høyvik, I.-M. Iozzi, M.F. Jansík, B. Jensen, H.J.A. 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, O.B. Melo, J.I. Mikkelsen, K.V. Myhre, R.H. Neiss, C. Nielsen, C.B. Norman, P. Olsen, J. Olsen, J.M.H. Osted, A. Packer, M.J. Pawlowski, F. Pedersen, T.B. Provasi, P.F. Reine, S. Rinkevicius, Z. Ruden, T.A. Ruud, K. Rybkin, V.V. Sałek, P. Samson, C.C.M. de Merás, A.S. Saue, T. Sauer, S.P.A. Schimmelpfennig, B. Sneskov, K. Steindal, A.H. Sylvester-Hvid, K.O. Taylor, P.R. Teale, A.M. Tellgren, E.I. Tew, D.P. Thorvaldsen, A.J. Thøgersen, L. Vahtras, O. Watson, M.A. Wilson, D.J.D. Ziolkowski, M. Ågren, H.
author_sort	Aidas, K.
title	The Dalton quantum chemistry program system
title_short	The Dalton quantum chemistry program system
title_full	The Dalton quantum chemistry program system
title_fullStr	The Dalton quantum chemistry program system
title_full_unstemmed	The Dalton quantum chemistry program system
title_sort	dalton quantum chemistry program system
url	http://hdl.handle.net/20.500.12110/paper_17590876_v_n_p_Aidas
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The Dalton quantum chemistry program system

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