<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><font class="Apple-style-span" face="Monaco" size="4"><span class="Apple-style-span" style="font-size: 14px;">You seem to have an old manual. In the current one (for molpro2008.1) the citation is given:</span></font><div><font class="Apple-style-span" face="Monaco" size="4"><span class="Apple-style-span" style="font-size: 14px;"><br></span></font><div><font class="Apple-style-span" face="Monaco" size="4"><span class="Apple-style-span" style="font-size: 14px;">P. Celani and H.-J. Werner, J. Chem. Phys. 119, 5044 (2003))</span></font></div><div><font class="Apple-style-span" face="Monaco" size="4"><span class="Apple-style-span" style="font-size: 14px;"><br></span></font></div><div><font class="Apple-style-span" face="Monaco" size="4"><span class="Apple-style-span" style="font-size: 14px;">There is no reference for the MOLPRO implementation of ms-mr-caspt2 (even though even gradients work); please cite for gradients the above reference and for the caspt2 and for the caspt2 itself</span></font></div><div><font class="Apple-style-span" face="Monaco" size="4"><span class="Apple-style-span" style="font-size: 14px;"><br></span></font></div><div><font class="Apple-style-span" face="Monaco" size="4"><span class="Apple-style-span" style="font-size: 14px;">H.-J. Werner, Mol. Phys. 89, 645-661 (1996)</span></font></div><div><font class="Apple-style-span" face="Monaco" size="4"><span class="Apple-style-span" style="font-size: 14px;">P. Celani and H.-J. Werner, J. Chem. Phys. 112, 5546 (2000)</span></font></div><div><font class="Apple-style-span" face="Monaco" size="4"><span class="Apple-style-span" style="font-size: 14px;"><br></span></font></div><div><font class="Apple-style-span" face="Monaco" size="4"><span class="Apple-style-span" style="font-size: 14px;">Best regards</span></font></div><div><font class="Apple-style-span" face="Monaco" size="4"><span class="Apple-style-span" style="font-size: 14px;">Joachim Werner</span></font></div><div><span class="Apple-style-span" style="font-family: Times; font-size: 16px; "> </span></div><div><div><div>Am 16.01.2009 um 22:44 schrieb Zork Zou:</div><br class="Apple-interchange-newline"><blockquote type="cite"><table cellspacing="0" cellpadding="0" border="0"><tbody><tr><td valign="top" style="font: inherit;"><div>Dear All,</div> <div> </div> <div>It seems the paper Chem. Phys. Lett. 288, 299 (1998) corresponds to SS-SR-CASPT2. Are there any references of MS-MR-CASPT2 for citation? </div> <div> </div> <div>In addition, in the section 22.7 of the manual, the reference of MS-CASPT2 gradient method is "P. Celani and H.-J. Werner, to be published". I'm interested in this reference. Has it been published now?</div> <div> </div> <div>Thanks!<br></div></td></tr></tbody></table><br> <hr size="1"><a href="http://cn.rd.yahoo.com/mail_cn/tagline/card/*http://card.mail.cn.yahoo.com/"> 好玩贺卡等你发，邮箱贺卡全新上线！</a>_______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>http://www.molpro.net/mailman/listinfo/molpro-user<br></blockquote></div><br></div></div></body></html>