<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Hi,<div class=""><br class=""></div><div class="">I don’t see any error in what you’ve pasted below. Are you sure your geometry is correct? The eigenvalues of the overlap matrix seem pretty small for this basis set.</div><div class=""><br class=""></div><div class="">regards,</div><div class=""><br class=""></div><div class="">-Kirk</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On Jul 12, 2016, at 8:52 PM, Mano Priya <<a href="mailto:manoophys@gmail.com" class="">manoophys@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><meta http-equiv="Content-Type" content="text/html; charset=utf-8" class=""><div dir="ltr" class="">Dear Molpro users,<div class=""> I am trying to run CCSD(T)/cc-pvtz for a large system which contain 24 atoms with open shell . The problem is when I try to run, it ends with memory issue. Kindly help to solve this problem by giving your suggestions. I have pasted the input below.<br clear="all" class=""><div class=""><br class=""></div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><div dir="ltr" class=""><font color="#0000ff" class="">*** Title</font></div><div dir="ltr" class=""><font color="#0000ff" class="">memory,5500,m</font></div><div dir="ltr" class=""><font color="#0000ff" class="">gthresh,orbital=1.d-5</font></div><div dir="ltr" class=""><font color="#0000ff" class="">gprint,basis</font></div><div dir="ltr" class=""><font color="#0000ff" class="">gprint,orbital</font></div><div dir="ltr" class=""><font color="#0000ff" class="">geomtyp=xyz ! use cartesian coordinates xmol style</font></div><div dir="ltr" class=""><font color="#0000ff" class="">geometry={</font></div><div dir="ltr" class=""><font color="#0000ff" class="">24 ! Number of atoms</font></div><div dir="ltr" class=""><font color="#0000ff" class=""><br class=""></font></div><div class=""><font color="#0000ff" class="">geometry specifications</font></div><div dir="ltr" class=""><font color="#0000ff" class=""><br class=""></font></div><div dir="ltr" class=""><div dir="ltr" class=""><font color="#0000ff" class="">BASIS=cc-pvTz</font></div><div dir="ltr" class=""><font color="#0000ff" class=""> rhf</font></div><div dir="ltr" class=""><font color="#0000ff" class=""> </font></div><div dir="ltr" class=""><font color="#0000ff" class=""> UCCSD(t)</font></div><div dir="ltr" class=""><font color="#0000ff" class="">---</font></div><div dir="ltr" class=""><br class=""></div><div class="">I have pasted the error below</div><div class=""><br class=""></div><div class=""><font color="#ff00ff" class=""><br class=""></font></div><div class=""><div class=""><font color="#ff00ff" class="">Eigenvalues of metric</font></div><div class=""><font color="#ff00ff" class=""><br class=""></font></div><div class=""><font color="#ff00ff" class=""> 1 0.698E-06 0.165E-05 0.476E-05 0.511E-05 0.910E-05 0.118E-04 0.273E-04 0.314E-04</font></div><div class=""><font color="#ff00ff" class=""><br class=""></font></div><div class=""><font color="#ff00ff" class=""><br class=""></font></div><div class=""><font color="#ff00ff" class=""> Contracted 2-electron integrals neglected if value below 1.0D-13</font></div></div><div class=""><font color="#ff00ff" class=""><br class=""></font></div><div class=""><font class="">I have increased the memory from 1000-5500, but still the job comes out with error. </font></div></div></div></div></div></div>
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