<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Wenli,<div><br></div><div>are you sure it is not doing what you've asked it to do? I've noticed that if do the simple test case for N2:</div><div><br></div><div><div>basis={</div><div>default=vdz</div><div>N1=vtz</div><div>N2=vqz</div><div>}</div><div><br></div><div>symmetry,x,y</div><div>geom={</div><div>N1</div><div>N2 1 2.0}</div><div><br></div><div>only the vtz basis for N1 is printed as being fetched from the library, but from the full basis set print and the number of functions, it is</div><div>clear that vqz is correctly being used for the 2nd nitrogen. This is using 2010.1.</div><div><br></div><div>regards,</div><div><br></div><div>Kirk</div><div><br></div><div><div>On May 7, 2011, at 11:05 AM, Zork Zou wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><table cellspacing="0" cellpadding="0" border="0"><tbody><tr><td valign="top" style="font: inherit;"><div>Dear all,</div>
<div> </div>
<div>I'm trying to use different basis functions for different nitrogen atoms, for example, cc-pvtz and 6-311g respectively in the calculation of NH4NO3.</div>
<div> </div>
<div>basis={<br>default=vdz<br>N1 = vtz<br>N2 = 6-311g<br>}</div>
<div> </div>
<div>But molpro always uses cc-pvtz for both the nitrogen atoms. Is there any way to do it correctly? Thanks.</div>
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<div>Best,<br>Wenli<br></div></td></tr></tbody></table>_______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br>http://www.molpro.net/mailman/listinfo/molpro-user<br></blockquote></div><br></div></body></html>