<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Molpro users,<div><br></div><div>please note that the command </div><div><br></div><div>MP2-F12</div><div><br></div><div>does NOT do the same thing in molpro2006 and molpro2008. The method in 2008 is not only more accurate (ansatz 3C) </div><div>but also VERY much faster than the one in 2006 (which can only do ansatz 3*A'). The implementation in 2006 follows </div><div>Klopper and Samson, <span class="Apple-style-span" style="font-family: -webkit-monospace; font-size: 15px; ">JCP 116, 6397 (2002); the MP2-F12 methods in <span class="Apple-style-span" style="font-family: Monaco; font-size: 14px; ">2008 are described in<span class="Apple-style-span" style="font-family: -webkit-monospace; font-size: 15px; "> JCP 126, 164102 (2007) </span></span></span></div><div><span class="Apple-style-span" style="font-family: -webkit-monospace; font-size: 15px; "><span class="Apple-style-span" style="font-family: Monaco; font-size: 14px; "><span class="Apple-style-span" style="font-family: -webkit-monospace; font-size: 15px; ">and JCP 128, 154103 (2008); for CCSD(T)-F12 see JCP 127, 221106 (2007)). Please see manual for details</span></span></span></div><div><font class="Apple-style-span" face="-webkit-monospace" size="4"><span class="Apple-style-span" style="font-size: 15px;">about choosing the ansatz and other details.</span></font></div><div><br></div><div>Best regards</div><div><div>Joachim Werner</div><div>-- </div></div><div apple-content-edited="true"><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Monaco; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; -khtml-text-decorations-in-effect: none; text-indent: 0px; -apple-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><div style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Prof. Hans-Joachim Werner</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Institute for Theoretical Chemistry</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">University of Stuttgart</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Pfaffenwaldring 55</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">D-70569 Stuttgart, Germany</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Tel.: (0049) 711 / 685 64400</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Fax.: (0049) 711 / 685 64442</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">e-mail: <a href="mailto:werner@theochem.uni-stuttgart.de">werner@theochem.uni-stuttgart.de</a></div><div><br class="khtml-block-placeholder"></div><div><br class="khtml-block-placeholder"></div><br class="Apple-interchange-newline"></div></span> </div><br></body></html>