The augmented Roothaan–Hall method for optimizing Hartree–Fock and Kohn–Sham density matrices.

Autor: Høst, Stinne, Olsen, Jeppe, Jansík, Branislav, Thøgersen, Lea, Jørgensen, Poul, Helgaker, Trygve

Publikováno v: Journal of Chemical Physics; 9/28/2008, Vol. 129 Issue 12, p124106, 12p, 3 Charts, 9 Graphs

Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory.

Autor: Coriani, Sonia, Høst, Stinne, Jansík, Branislav, Thoøgersen, Lea, Olsen, Jeppe, Jørgensen, Poul, Reine, Simen, Pawłowski, Filip, Helgaker, Trygve, Sałek, Paweł

Publikováno v: Journal of Chemical Physics; 4/21/2007, Vol. 126 Issue 15, p154108, 11p, 4 Charts, 5 Graphs

Linear-scaling implementation of molecular electronic self-consistent field theory.

Autor: Sałek, Paweł, Høst, Stinne, Thøgersen, Lea, Jørgensen, Poul, Manninen, Pekka, Olsen, Jeppe, Jansík, Branislav, Reine, Simen, Pawłowski, Filip, Tellgren, Erik, Helgaker, Trygve, Coriani, Sonia

Publikováno v: Journal of Chemical Physics; 3/21/2007, Vol. 126 Issue 11, p114110, 16p, 5 Charts, 7 Graphs

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

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid_dedup__::f6b49cfcc8c8d215fdd1ea137b5d3d52
https://hdl.handle.net/11384/69951

A stepwise atomic valence-molecular, and full-molecular optimisation of the Hartree-Fock/Kohn-Sham energy

Autor: Jansik, Branislav, Høst, Stinne, Johansson, Mikael Peter, Olsen, Jeppe, Jørgensen, Poul, Helgaker, Trygve

Publikováno v: Jansik, B, Høst, S, Johansson, M P, Olsen, J, Jørgensen, P & Helgaker, T 2009, ' A stepwise atomic valence-molecular, and full-molecular optimisation of the Hartree-Fock/Kohn-Sham energy ', Physical Chemistry Chemical Physics, vol. 11, no. 27, pp. 5805-5813 .

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pure_au_____::5a3aefd6e2e80e118890dfdb2172594e
https://pure.au.dk/portal/da/publications/a-stepwise-atomic-valencemolecular-and-fullmolecular-optimisation-of-the-hartreefockkohnsham-energy(682d0b40-246a-11df-b95d-000ea68e967b).html