<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Is it really C2v? I can't see the C_2 axis. It would be if the z coordinates of the two hydrogens were the same, ie delete the last minus sign.<div>Peter</div><div><br><div><div>On 21 Dec 2010, at 14:25, raman v wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">Dear members,<br><br>I am facing problem with the MOLPRO's identification of point group of the given input. I give the following input:<br><br>========================================================================================<br>
***,C3H2<br>memory,1000,M<br>print,orbitals,civector<br>geomtyp=xyz<br>geometry={<br> C 0.0000000000 0.0000000000 0.2771714009<br> C 0.0000000000 0.0000000000, 1.0253684098<br> C 0.0000000000 0.0000000000, 2.3676812771<br>
H 0.0000000000 -0.9243418583, 2.9420608571<br> H 0.0000000000 0.9243418583 -2.9420608571}<br><br>basis=6-31g<br>hf<br><br>========================================================================================<br clear="all">
<br>I am using Molpro 2009 version. The program reads this as a Cs point group whereas in Molpro 2006 verion (and in other programs like gaussian) its read as C2v point group.<br><br>This is of major concern because my intention is to carry out EOM calculations for which the state symmetry is indeed highly important. <br>
<br>I request you to let me know whether I am erring at any place or whats the possible solution to this problem<br><br>Sincerely<br>raman<br><br><br><br>
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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 29 208 74805 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></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></span><br class="Apple-interchange-newline">
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