<HTML><BODY style="word-wrap: break-word; -khtml-nbsp-mode: space; -khtml-line-break: after-white-space; "><DIV>Dear all,<DIV>in the manual of molpro 2006 it say that it's possible to calculate analytical second derivative using </DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><FONT class="Apple-style-span" face="Courier" size="3"><FONT class="Apple-style-span" face="Arial">multi;</FONT><SPAN class="Apple-style-span" style="font-size: 13px;">cpmcscf,hess</SPAN></FONT> </DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" face="Helvetica" size="3"><SPAN class="Apple-style-span" style="font-size: 11px;">use analytical second derivatives of the energy. At present, analytical</SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" face="Helvetica" size="3"><SPAN class="Apple-style-span" style="font-size: 11px;">second derivatives are only possible for closed shell Hartree-Fock</SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" face="Helvetica" size="3"><SPAN class="Apple-style-span" style="font-size: 11px;">(HF) and MCSCF wavefunctions without symmetry. It is not yet possible</SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" face="Helvetica" size="3"><SPAN class="Apple-style-span" style="font-size: 11px;">to calculate IR-intensities analytically. Note that, due to technical</SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" face="Helvetica" size="3"><SPAN class="Apple-style-span" style="font-size: 11px;">reasons, the analytical MCSCF second derivatives have to be computed</SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" face="Helvetica" size="3"><SPAN class="Apple-style-span" style="font-size: 11px;">in the MCSCF-program usin<FONT class="Apple-style-span" size="3"><SPAN class="Apple-style-span" style="font-size: 13px;"><B>g e.g. multi; cpmcscf,hess</B></SPAN></FONT></SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" face="Helvetica" size="3"><SPAN class="Apple-style-span" style="font-size: 11px;">(see MULTI) before they can be used in FREQUENCIES. If analytical</SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" face="Helvetica" size="3"><SPAN class="Apple-style-span" style="font-size: 11px;">MCSCF second derivatives are available, FREQUENCIES will</SPAN></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" face="Helvetica" size="3"><SPAN class="Apple-style-span" style="font-size: 11px;">use them by default.</SPAN></FONT></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>however, i can't get the right syntax for it to work.</DIV><DIV>any suggestion ?</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV>cheers,</DIV><DIV>oded</DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR><DIV> <SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Arial; font-size: 12px; 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; "><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Arial; font-size: 12px; 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; "><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Arial; font-size: 12px; 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; "><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Arial; font-size: 12px; 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; "><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Arial; font-size: 12px; 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; "><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Arial; font-size: 12px; 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="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" color="#000000">Oded Godsi <SPAN class="Apple-converted-space"> </SPAN></FONT><A href="mailto:godsi@rsc.anu.edu.au"><FONT class="Apple-style-span" color="#000000"><SPAN class="Apple-style-span" style="-khtml-text-decorations-in-effect: underline; "><SPAN class="Apple-style-span" style="-khtml-text-decorations-in-effect: underline; "><SPAN class="Apple-style-span" style="-khtml-text-decorations-in-effect: underline; "><SPAN class="Apple-style-span" style="-khtml-text-decorations-in-effect: underline; "><SPAN class="Apple-style-span" style="-khtml-text-decorations-in-effect: underline; "><SPAN class="Apple-style-span" style="-khtml-text-decorations-in-effect: underline; ">godsi@rsc.anu.edu.au</SPAN></SPAN></SPAN></SPAN></SPAN></SPAN></FONT></A></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" color="#000000">Research School of Chemistry, Room E101</FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" color="#000000">The Australian National University</FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" color="#000000">Canberra, ACT 0200, Australia</FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Arial; min-height: 14px; "><FONT class="Apple-style-span" color="#000000"><BR></FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" color="#000000">Phone (61 2) 6125 8307</FONT></DIV><DIV style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><FONT class="Apple-style-span" color="#000000">Fax (61 2) 6125 5995</FONT></DIV><DIV><BR class="khtml-block-placeholder"></DIV><DIV><BR class="khtml-block-placeholder"></DIV><BR class="Apple-interchange-newline"></SPAN></SPAN></SPAN></SPAN></SPAN></SPAN> </DIV><BR></DIV></DIV><BR><DIV><SPAN class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Arial; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: auto; 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