<div dir="ltr">Sir,<br><br>Thank you for your kind help. <br>I have a concern
regarding the symmetry of the molecule. I may use rco1=rco2 with
"nosym" directive in geometry specification when symmetry changes
during a calculation. Could you please explain to me at what context
the use of "nosym" become critical. When is its use discouraged?<br>
<br>Thanks in advance<br>- Sunil<br><br><div class="gmail_quote">On Fri, Oct 3, 2008 at 7:50 PM, Peter Knowles <span dir="ltr"><<a href="mailto:KnowlesPJ@cardiff.ac.uk">KnowlesPJ@cardiff.ac.uk</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div style="">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><div></div><div class="Wj3C7c"><div>On 2 Oct 2008, at 19:34, Sunil Kumar wrote:</div><br></div></div><blockquote type="cite"><div><div></div><div class="Wj3C7c"><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>
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</div></blockquote></div><br></div></div><br><br><div> <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; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;"><div style="">
<span style="border-collapse: separate; border-spacing: 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-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;"><span style="border-collapse: separate; border-spacing: 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-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;"><span style="border-collapse: separate; border-spacing: 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-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;"><span style="border-collapse: separate; border-spacing: 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-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;"><div style="font-size: 12px;">
<span style="font-size: 12px;">--</span></div><div style="font-size: 12px;"><span style="font-size: 12px;">Prof. Peter J. Knowles </span></div><div style="font-size: 12px;"><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 style="font-size: 12px;">Telephone: +44 29208 79182 Fax: +44 2920874030 Email <a href="mailto:KnowlesPJ@Cardiff.ac.uk" target="_blank">KnowlesPJ@Cardiff.ac.uk</a> </span></div><div style="font-size: 12px;">
<span style="font-size: 12px;">WWW <span style="font-size: 13px;"><a href="http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html" target="_blank">http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html</a></span></span></div>
<br></span></span></span></span></div></span> </div><br></div></blockquote></div><br><br clear="all"><br>-- <br>A journey of a thousand miles begins with a single step. - Lao Tzu<br>-----------------------------------------<br>
S Sunil Kumar<br>Graduate Student<br>Atomic & Molecular Physics<br>Department of Physics<br>IIT Madras, Chennai 600 036<br>-----------------------------------------<br>Ph. +91 44 2257 5851<br>-----------------------------------------<br>
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