<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Jules,<div><br></div><div>the origin of the problem is probably in trying to use cartesian polarization functions (int,,cart) with correlation consistent basis</div><div>sets - these are designed only for spherical harmonic functions only. Using cartesian d, f, etc. leads to</div><div>linear dependency issues. </div><div><br></div><div>regards,</div><div><br></div><div>Kirk</div><div><br><div><div>On Jun 19, 2012, at 5:24 PM, Jules Yuan wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">Hi, <br><div class="gmail_quote"> I found a problem about blocking error, in detail,the error message appears as--<br><br> All pairs explicitly correlated. Number of r12-pairs: 528<br> <br> ngt= 411 ngto= 433<br>
? Error<br> ? Blocking error<br> ? The problem occurs in df_basis_blocks<br><br> GLOBAL ERROR fehler on processor 0 <div> <br><br>,which
sound pretty confusing, that it seems to be throwing away too many
basis functions. Also, it can take up 52GB in one hour during the
calculation, which is formidable. The input file is<br>
<br> ***,CTSdHc CCSD(T)<br> <br> Symmetry,nosym<br> geometry={<br> 20<br> 0 1<br>~~~~~~~~~~~ <br>}<br> wf,NELEC=86,SYMMETRY=1,SPIN=0,CHARGE=0<br> basis=vdz-f12<br> int,,cart<br> rhf<br> ccsd(t)-F12a,scale_trip=1<br><br>
Later, I found that this problem can be solved by deleting the line
'int,,cart'. Do people have any idea what is the mechanism for this
phenomenon?<br>Hope this lucky trick might be useful for people encounter the same problem in future.<span class="HOEnZb"><font color="#888888"><br>
<br>Jules</font></span></div>
</div><br>
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