Literature DB >> 24006965

Communication: Analytic gradients in the random-phase approximation.

Johannes Rekkedal1, Sonia Coriani, Maria Francesca Iozzi, Andrew M Teale, Trygve Helgaker, Thomas Bondo Pedersen.   

Abstract

The relationship between the random-phase-approximation (RPA) correlation energy and the continuous algebraic Riccati equation is examined and the importance of a stabilizing solution is emphasized. The criterion to distinguish this from non-stabilizing solutions can be used to ensure that physical, smooth potential energy surfaces are obtained. An implementation of analytic RPA molecular gradients is presented using the Lagrangian technique. Illustrative calculations indicate that RPA with Hartree-Fock reference orbitals delivers an accuracy similar to that of second-order Mo̸ller-Plesset perturbation theory.

Year:  2013        PMID: 24006965     DOI: 10.1063/1.4819399

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  1 in total

1.  The Dalton quantum chemistry program system.

Authors:  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; Patricio F Provasi; Simen Reine; Zilvinas Rinkevicius; Torgeir A Ruden; Kenneth Ruud; Vladimir V Rybkin; Pawel Sałek; Claire C M Samson; Alfredo Sánchez de Merás; Trond Saue; Stephan P A Sauer; Bernd Schimmelpfennig; Kristian Sneskov; Arnfinn H Steindal; Kristian O Sylvester-Hvid; Peter R Taylor; Andrew M Teale; Erik I Tellgren; David P Tew; Andreas J Thorvaldsen; Lea Thøgersen; Olav Vahtras; Mark A Watson; David J D Wilson; Marcin Ziolkowski; Hans Agren
Journal:  Wiley Interdiscip Rev Comput Mol Sci       Date:  2014-05
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