S
Sheela Kirpekar
Researcher at Odense University
Publications - 15
Citations - 2470
Sheela Kirpekar is an academic researcher from Odense University. The author has contributed to research in topics: Coupling constant & Spin (physics). The author has an hindex of 11, co-authored 15 publications receiving 2280 citations.
Papers
More filters
Journal ArticleDOI
The Dalton quantum chemistry program system
Kestutis Aidas,Celestino Angeli,Keld L. Bak,Vebjørn Bakken,Radovan Bast,Linus Boman,Ove Christiansen,Renzo Cimiraglia,Sonja 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 C. Hennum,Hinne Hettema,Eirik Hjertenæs,Stine Høst,Ida-Marie Høyvik,Maria Francesca Iozzi,Brannislav Jansik,Hans-Jørgen Aa. Jensen,Dan Jonsson,Poul Jørgensen,Johanna 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 Ignacio Melo,Kurt V. Mikkelsen,Rolf H. Myhre,Christian Neiss,Christian B. Nielsen,Patrick Norman,Jeppe Olsen,Jógvan Magnus Haugaard Olsen,Anders Osted,Martin J. Packer,Filip Pawłowski,Thomas Bondo Pedersen,Patricio Federico Provasi,Simen Reine,Zilvinas Rinkevicius,Torgeir A. Ruden,Kenneth Ruud,Vladimir V. Rybkin,Paweł Sałek,Claire C. M. Samson,Alfredo Sánchez de Merás,Trond Saue,Stephan P. A. Sauer,Bernd Schimmelpfennig,Kristian Sneskov,Arnfinn Hykkerud 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 Ziółkowski,Hans Ågren +83 more
TL;DR: 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.
Dalton, a molecular electronic structure program
Hans Ågren,David John. Wilson,Olav Vahtras,Peter R. Taylor,Kristian O. Sylvester-Hvid,Bernd Schimmelpfennig,Stephan P. A. Sauer,Trond Saue,A. M. J. Sanchez de Meras,Paweł Sałek,Kenneth Ruud,Torgeir A. Ruden,Elias Rudberg,Zilvinas Rinkevicius,Thomas Bondo Pedersen,Martin J. Packer,Jeppe Olsen,Patrick Norman,Kurt V. Mikkelsen,Ola B. Lutnæs,Henrik Koch,Rika Kobayashi,Wim Klopper,Sheela Kirpekar,P. Joergensen,D. Jonsson,H. J. Aa. Jensen,Hinne Hettema,Trygve Helgaker,H. Heiberg,Asger Halkier,Kasper Hald,C. Haettig,Berta Fernández,Thomas Enevoldsen,E. K. Dalskov,Pål Dahle,Sonia Coriani,Renzo Cimiraglia,Ove Christiansen,Vebjørn Bakken,Keld L. Bak,Celestino Angeli +42 more
Dalton, a molecular electronic structure program, Release Dalton2011
Celestino Angeli,Keld L. Bak,Vebjørn Bakken,Ove Christiansen,Renzo Cimiraglia,Sonia Coriani,Pål Dahle,E. K. Dalskov,Thomas Enevoldsen,Berta Fernández,Lara Ferrighi,Luca Frediani,C. Haettig,Kasper Hald,Asger Halkier,H. Heiberg,Trygve Helgaker,Hinne Hettema,B. Jansik,Hans-Jørgen Aa. Jensen,D. Jonsson,Poul Jørgensen,Sheela Kirpekar,Wim Klopper,Stefan Knecht,Rika Kobayashi,Jacob Kongsted,Henrik Koch,Andrea Ligabue,Ola B. Lutnæs,Kurt V. Mikkelsen,Christian B. Nielsen,Patrick Norman,Jeppe Olsen,Anders Osted,Martin J. Packer,Thomas Bondo Pedersen,Zilvinas Rinkevicius,Elias Rudberg,Torgeir A. Ruden,Kenneth Ruud,Paweł Sałek,Claire C. M. Samson,A. M. J. Sanchez de Meras,Trond Saue,Stephan P. A. Sauer,Bernd Schimmelpfennig,Arnfinn Hykkerud Steindal,K. O. Sylvester Hvid,Peter R. Taylor,Olav Vahtras,D. J. Wilson,H. Aagren +52 more
Journal ArticleDOI
Nuclear spin–spin coupling in the acetylene isotopomers calculated from ab initio correlated surfaces for 1J(C, H), 1J(C, C), 2J(C, H), and 3J(H, H)
Richard D. Wigglesworth,William T. Raynes,Sheela Kirpekar,Jens Oddershede,Stephan P. A. Sauer +4 more
TL;DR: In this article, coordinate and internal valence coordinate coefficients for the four spin-spin coupling surfaces of the acetylene molecule were calculated at the SOPPA (CCSD) level using a large basis set.
Journal ArticleDOI
Correlated calculations of indirect nuclear spin-spin coupling constants for XH4 (X = Si, Ge, and Sn)
TL;DR: In this paper, multiconfigurational linear response calculations of the one-bond and geminal indirect nuclear spin-spin couplings constants in SiH4, GeH4 and SnH4 are presented.