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Doing what I interpret as your intentions, I encounter no problem with Molpro 2006.1 (your geometry is wrong, but that's another story). It will certainly find the file pc in the directory from which you issue the molpro command; this may or may not be the same directory as your input file, and that of course is up to you.<div>Peter Knowles<br><div><div>On 27 Sep 2007, at 09:50, bo li wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">Hello,<br><br> I am trying to use the lattice of point charge function in molpro2006.1, but it seems molpro can't find my external file contain the point charges. <br><br> This is my input file,<br><br> ***,ttest-dir <br> memory,100,m<br> geomtyp=xyz,<br> geometry={<br> nosym<br> noorient<br> 13<br> test<br> Cl,, -2.84865000, 0.00000000, 0.00000000,<br> Cl,, 2.84865000, 0.00000000, 0.00000000 ,<br> Cl,, 0.00000000, 2.84865000, 0.00000000,<br> Cl,, 0.00000000, -2.84865000, 0.00000000,<br> Cl,, 0.00000000, 0.00000000, 2.84865000,<br> Na,, 0.00000000, 0.00000000, 0.00000000,<br> Na,, -2.84865000, 0.00000000, 2.84865000,<br> Na,, 2.84865000, 0.00000000, 2.84865000,<br> Na,, 0.00000000, 2.84865000 , 2.84865000,<br> Na,, 0.00000000, -2.84865000, 2.84865000,<br> H,, 1.62170000, 0.51600000, -1.99960000,<br> H,, 0.52050000, 1.60950000, -2.01240000,<br> O,, 0.66950000, 0.65620000, -2.20560000,<br>}<br>lattice,infile=pc<br>basis=cc-pvtz<br>hf<br><br><br>Error information<br><br><br><br> *** PROGRAM SYSTEM MOLPRO *** <br> Copyright, University College Cardiff Consultants Limited, 2004<br><br> Version 2006.1 linked 26 Jan 2007 17:43:34<br><br><br> ************************************************************************************************** <br>********************************<br> LABEL * ttest-dir <br> Linux-2.6.5-7.191-smp/compute-1-22(x86_64) 64 bit mpp version (acml) DATE: 26- <br>Sep-07 TIME: 16:37:19 <br> **************************************************************************************************<br>********************************<br><br> Patch level: 56<br> ************************************************************************************************** <br>********************************<br> SETTING GEOMTYP = XYZ<br><br> Variable memory set to 100000000 words, buffer space 230000 words<br><br><br> File ./pc not found<br> ? Error<br> ? Include error<br> ? The problem occurs in read_lattice <br><br> GA ERROR fehler on processor 0 <br><br> GA_DESTROY IHANDLE= -1000 CURRENT GAMEM= 0 MAX GAMEM= 0<br><br><br>And I do put pc file in the same directory with my molpro input file, <br><br>Anyone could help me? Thanks in advance!<br><br>best wishes,<br>Bo Li <br></blockquote></div><br><div> <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; "><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></span> </div><br></div></body></html>