<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">The use of variables is outside the scope of the xyz file format. Instead of this, you can do<div><br></div><div><div>*** CO2 PE curve</div><div>geometry={</div><div>C,-1,0.0000000000, 0.0000000000, 0.0000000000</div><div>O,-1,0.0000000000, 0.0000000000, rco1</div><div>O,-1,0.0000000000, 0.0000000000, rco2</div><div>}</div><div><br></div><div>Note that also you will have to change your input such that rco1 and rco2 have different values for the first calculation that runs, otherwise the later ones will fail because the symmetry has already been set.</div><div><br></div><div>Peter</div><div><br><div><div>On 2 Oct 2008, at 19:34, Sunil Kumar wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div dir="ltr">Dear Users,<br>I am using Molpro 2002.6 version installed on Suse 11 platform. I am unable to run Molpro program with xyz input with variables in it. The program looks like this:<br><br>*** CO2 PE curve<br><br> geomtyp=xyz<br>geometry={<br> 3<br> CO2<br>C, 0.0000000000, 0.0000000000, 0.0000000000<br>O, 0.0000000000, 0.0000000000, rco1<br>O, 0.0000000000, 0.0000000000, rco2<br>}<br><br>rco1 = -1.16<br> rco2 = 1.16<br><br>basis = vdz<br>do j=1,10<br>hf<br>r(j) = rco2<br>ehf(j) = energy<br>rco2 = rco2+0.2<br>end do<br><br>table r,ehf<br>plot file='co2_hf.plot'<br>Title Results for CO2<br>---<br><br>Molpro assigns the matrix with all zeroes for co-ordinates of all atoms! What is going wrong? Any kind of help is greatly appreciated.<br> </div> _______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br><a href="http://www.molpro.net/mailman/listinfo/molpro-user">http://www.molpro.net/mailman/listinfo/molpro-user</a><br></blockquote></div><br></div></div><br><br><div apple-content-edited="true"> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 13px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; border-spacing: 0px 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 13px; 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: Helvetica; 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: Helvetica; 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: Helvetica; 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="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">--</span></div><div style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">Prof. Peter J. Knowles </span></div><div style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK</span></div><div style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">Telephone: +44 29208 79182 Fax: +44 2920874030 Email <a href="mailto:KnowlesPJ@Cardiff.ac.uk">KnowlesPJ@Cardiff.ac.uk</a> </span></div><div style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">WWW <span class="Apple-style-span" style="font-size: 13px; "><a href="http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html">http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html</a></span></span></div><br class="Apple-interchange-newline"></span></span></span></span></div></span> </div><br></body></html>