作者
Kestutis Aidas, Celestino Angeli, Keld L Bak, Vebjørn Bakken, Radovan Bast, Linus Boman, Ove Christiansen, Renzo Cimiraglia, Sonia Coriani, Pål Dahle, Erik K Dalskov, Ulf Ekström, Thomas Enevoldsen, Janus J Eriksen, Patrick Ettenhuber, Berta Fernández, Lara Ferrighi, Heike Fliegl, Luca Frediani, Kasper Hald, Asger Halkier, Christof Hättig, Hanne Heiberg, Trygve Helgaker, Alf Christian Hennum, Hinne Hettema, Eirik Hjertenæs, Stinne Høst, Ida‐Marie Høyvik, Maria Francesca Iozzi, Branislav Jansík, Hans Jørgen Aa Jensen, Dan Jonsson, Poul Jørgensen, Joanna Kauczor, Sheela Kirpekar, Thomas Kjærgaard, Wim Klopper, Stefan Knecht, Rika Kobayashi, Henrik Koch, Jacob Kongsted, Andreas Krapp, Kasper Kristensen, Andrea Ligabue, Ola B Lutnæs, Juan I Melo, Kurt V Mikkelsen, Rolf H Myhre, Christian Neiss, Christian B Nielsen, Patrick Norman, Jeppe Olsen, Jógvan Magnus H Olsen, Anders Osted, Martin J Packer, Filip Pawlowski, Thomas B Pedersen
发表日期
2014/5
期刊
Wiley Interdisciplinary Reviews: Computational Molecular Science
卷号
4
期号
3
页码范围
269-284
简介
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 …
学术搜索中的文章
K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman… - Wiley Interdisciplinary Reviews: Computational …, 2014