The Dalton quantum chemistry program system

Autor: 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

Publikováno v: Wiley Interdisciplinary Reviews: Computational Molecular Science
Wiley Interdisciplinary Reviews: Computational Molecular Science, Wiley, 2014, 4 (3), pp.269-284. ⟨10.1002/wcms.1172⟩
Wiley Interdisciplinary Reviews. Computational Molecular Science
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, Jansik, 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, Salek, P, Samson, C C M, Sánchez de Merás, A, 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 2014, ' The Dalton quantum chemistry program system ', Wiley Interdisciplinary Reviews: Computational Molecular Science, vol. 4, no. 3, pp. 269-284 . https://doi.org/10.1002/wcms.1172
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, Christian Hennum, A, 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 2014, ' The Dalton quantum chemistry program system ', Wiley Interdisciplinary Reviews: Computational Molecular Science, vol. 4, no. 3, pp. 269–284 . https://doi.org/10.1002/wcms.1172
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, Ziolkowski, M & Ågren, H 2014, ' The Dalton quantum chemistry program system ', Wiley Interdisciplinary Reviews: Computational Molecular Science, vol. 4, no. 3, pp. 269–284 . https://doi.org/10.1002/wcms.1172

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 leve

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https://hdl.handle.net/11384/69951

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Equilibrium inversion barrier of NH3from extrapolated coupled‐cluster pair energies

Autor: Klopper, Wim, Samson, Claire C. M., Tarczay, György, Császár, Attila G.

Publikováno v: Journal of Computational Chemistry; October 2001, Vol. 22 Issue: 13 p1306-1314, 9p