%0 Book Section %1 10.1002/0471428027.ch2 %A Stanton, John F. %A Gauss, Jürgen %B Advances in Chemical Physics %C Hoboken, USA %D 2003 %E Prigogine, I. %E Rice, Stuart A. %I John Wiley & Sons, Inc. %K chemistry quantum review unread %P 101--146 %R 10.1002/0471428027.ch2 %T A Discussion of Some Problems Associated with the Quantum Mechanical Treatment of Open-Shell Molecules %V 125 %X Various formal and computational issues encountered in the study of radicals are reviewed and discussed. Particular attention is paid to the problem of spin contamination and the constellation of symptoms that are collectively known as “symmetry breaking.” The extent to which various computational strategies are capable of treating and overcoming these difficulties is discussed in some detail. %& 2

@incollection{10.1002/0471428027.ch2, abstract = {Various formal and computational issues encountered in the study of radicals are reviewed and discussed. Particular attention is paid to the problem of spin contamination and the constellation of symptoms that are collectively known as “symmetry breaking.” The extent to which various computational strategies are capable of treating and overcoming these difficulties is discussed in some detail.}, added-at = {2011-07-21T01:59:35.000+0200}, address = {Hoboken, USA}, author = {Stanton, John F. and Gauss, Jürgen}, biburl = {https://www.bibsonomy.org/bibtex/258ca95be4ee65807f24ee2c7c2c07753/drmatusek}, chapter = 2, doi = {10.1002/0471428027.ch2}, editor = {Prigogine, I. and Rice, Stuart A.}, groups = {public}, interhash = {889c91de82044a73602150be1aa3e843}, intrahash = {58ca95be4ee65807f24ee2c7c2c07753}, keywords = {chemistry quantum review unread}, month = {February}, pages = {101--146}, publisher = {John Wiley \& Sons, Inc.}, series = {Advances in Chemical Physics}, timestamp = {2013-03-20T03:34:49.000+0100}, title = {A Discussion of Some Problems Associated with the Quantum Mechanical Treatment of Open-Shell Molecules}, username = {drmatusek}, volume = 125, year = 2003 }