The Dalton quantum chemistry program system

Autor: Trygve Helgaker, Kasper Hald, Sonja Coriani, Andrea Ligabue, Christof Hättig, Stefan Knecht, Jógvan Magnus Haugaard Olsen, Keld L. Bak, Paweł Sałek, Heike Fliegl, Marcin Ziółkowski, Andreas J. Thorvaldsen, Alf C. Hennum, Kurt V. Mikkelsen, Stephan P. A. Sauer, Brannislav Jansik, Alfredo Sánchez de Merás, Johanna Kauczor, Luca Frediani, Sheela Kirpekar, Jacob Kongsted, Asger Halkier, Arnfinn Hykkerud Steindal, Jeppe Olsen, Zilvinas Rinkevicius, Maria Francesca Iozzi, Vladimir V. Rybkin, Thomas Bondo Pedersen, Vebjørn Bakken, David P. Tew, Stine Høst, Juan Ignacio Melo, Ola B. Lutnæs, Patrick Ettenhuber, Hans Ågren, Celestino Angeli, Eirik Hjertenæs, Patrick Norman, Wim Klopper, Filip Pawłowski, Christian Neiss, Ove Christiansen, Kenneth Ruud, Thomas Enevoldsen, Linus Boman, Christian B. Nielsen, David J. D. Wilson, Kristian O. Sylvester-Hvid, Mark A. Watson, Kestutis Aidas, Pål Dahle, Martin J. Packer, Erik I. Tellgren, Torgeir A. Ruden, Hinne Hettema, Henrik Koch, Lara Ferrighi, Trond Saue, Radovan Bast, Thomas Kjærgaard, Erik K. Dalskov, Andrew M. Teale, Kristian Sneskov, Lea Thøgersen, Renzo Cimiraglia, Olav Vahtras, Claire C. M. Samson, Dan Jonsson, Andreas Krapp, Rika Kobayashi, Hans-Jørgen Aa. Jensen, Bernd Schimmelpfennig, Janus J. Eriksen, Rolf H. Myhre, Ida-Marie Høyvik, Kasper Kristensen, Peter R. Taylor, Ulf Ekström, Patricio Federico Provasi, Poul Jørgensen, Simen Reine, Hanne Heiberg, Anders Osted, Berta Fernández

Publikováno v: Wiley Interdisciplinary Reviews: Computational Molecular Science. 4:269-284

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, MOller-Plesset, confi ...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ed0292d7905a323a530145bc1195ce73
https://doi.org/10.1002/wcms.1172

The electronic spectrum of the micro-solvated alanine zwitterion calculated using the combined coupled cluster/molecular mechanics method

Autor: Jacob Kongsted, Ove Christiansen, Anders Osted, Kurt V. Mikkelsen

Publikováno v: Chemical Physics Letters. 429:430-435

We present a theoretical study of the vertical electronic excitation energies of the alanine zwitterion in an aqueous environment. The study is based on calculations using the combined coupled cluster/molecular mechanics (CC/MM) method. The CC/MM res

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b4a52324dad41faf68b71aaf887af624
https://doi.org/10.1016/j.cplett.2006.08.060

Theoretical Study of the Electronic Gas-Phase Spectrum of Glycine, Alanine, and Related Amines and Carboxylic Acids

Autor: Ove Christiansen, Anders Osted, Jacob Kongsted

Publikováno v: Osted, A, Kongsted, J & Christiansen, O 2005, ' Theoretical study of the electronic gas-phase spectrum of glycine, alanine, and related amines and carboxylic acids ', Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol. 109, pp. 1430-1440 .

A theoretical study on the origin of the common electronic excitations in amino acids is presented, focusing on the excited states of glycine, alanine and the related substructures formic acid, acetic acid, propionic acid, ammonia, methylamine, and e

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::256a3383524f2951fa6595653f83f04c
https://doi.org/10.1021/jp045697f

A coupled cluster study of the oriented circular dichroism of the n→π∗ electronic transition in cyclopropanone and natural optical active related structures

Autor: Jacob Kongsted, Kurt V. Mikkelsen, Anders Osted, Aage E. Hansen, Ove Christiansen, Thomas Bondo Pedersen

Publikováno v: Chemical Physics Letters. 391:259-266

We present an ab initio study of the n --> pi(*) electronic excitation energy together with the corresponding oscillator strength and rotatory strength tensor for two optically active cyclopropanone related structures: S,S-dimethylcyclopropanone and

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0043e90d7ef54ec04241ff7c8661b914
https://doi.org/10.1016/j.cplett.2004.05.014

Molecular electric properties of liquid water calculated using the combined coupled cluster/molecular mechanics method

Autor: Kurt V. Mikkelsen, Anders Osted, Jacob Kongsted, Ove Christiansen

Publikováno v: Kongsted, J, Osted, A, Mikkelsen, K V & Christiansen, O 2003, ' Molecular electric properties of liquid water calculated using the combined coupled cluster/molecular mechanics method ', J. Mol. Struc.-Theochem., vol. 632, pp. 207-225 .
University of Copenhagen

In this paper we employ a recently developed method which combines coupled cluster and molecular mechanics (CC/MM) theories to study the effects of solvation on some molecular properties of liquid water. We focus on the effect of varying the paramete

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5d7cbb886208f81210a7620b1ebbf19a
https://doi.org/10.1016/s0166-1280(03)00300-2