<html><head><base href="x-msg://809/"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">For these types of optimizations the older Cadpac derivative program is used, which unfortunately only supports segmented contracted<div>basis sets. For your case the trivial fix is to just use the basis set uncontracted. Otherwise I would recommend using a good segmented</div><div>basis set such as the Turbomole tzvpp sets (also in Molpro).</div><div><br></div><div>regards,</div><div><br></div><div>Kirk</div><div><br><div><div><div>On Apr 11, 2011, at 2:49 AM, gaosm09 wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><span class="Apple-style-span" style="border-collapse: separate; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; 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: 0px; font-size: medium; "><div style="font-size: 10pt; margin-top: 10px; margin-right: 10px; margin-bottom: 10px; margin-left: 10px; font-family: verdana; "><div><font face="Verdana" size="2"><div><font size="2">dear molpro-user</font></div><div><font size="2">I met some trouble when I use cc-pvtz basis in conical calculations. below is my input and output massages. why this happen?</font></div><div><font size="2">---------</font></div><div><font size="2">input</font></div><div><font size="2"> ***,LiH2</font></div><div> </div><div><font size="2"> basis=vdz</font></div><div> </div><div><font size="2"> set,zsymel='nosym'<br> geometry={<br> Li;<br> H1,Li,r;<br> H2,Li,r,H1,theta}</font></div><div> </div><div><font size="2"> r=3.7<br> theta=160</font></div><div> </div><div><font size="2"> {hf;wf,4,1,0}</font></div><div> </div><div><font size="2"> {multi;<br> occ,7;<br> wf,4,1,0; !singlet state<br> wf,4,1,2; !triplet state<br> CPMCSCF,GRAD,1.1,spin=0,accu=1.0d-7,record=5101.1 !cpmcscf for gradient of singlet state<br> CPMCSCF,GRAD,1.1,spin=1,accu=1.0d-7,record=5100.1 !cpmcscf for gradient of triplet state<br> }</font></div><div> </div><div><font size="2"> {Force<br> SAMC,5101.1 !state averaged gradient for singlet state<br> CONICAL,6100.1,NODC} !save information for OPTCONICAL</font></div><div> </div><div><font size="2"> {Force<br> SAMC,5100.1 !state averaged gradient for triplet state<br> CONICAL,6100.1,NODC} !save information for OPTCONICAL</font></div><div> </div><div><font size="2"> optg,startcmd=multi,gradient=1.d-6</font></div><div><font size="2"></font> </div><div><font size="2">==========================================</font></div><div><font size="2"> **********************************************************************************************************************************</font></div><div> </div><div><font size="2">1PROGRAM * FORCE (Gradient of the energy)</font></div><div> </div><div><font size="2"> SA-MCSCF information from 5101.1<br> Orbitals from record 2140.2</font></div><div> </div><div><font size="2"> Number of closed-shell orbitals: 1 ( 1 )<br> Number of active orbitals: 6 ( 6 )<br> Number of occupied orbitals: 7 ( 7 )</font></div><div> </div><div><font size="2"> Number of electrons= 4 Singlet Space symmetry=1 Wavefunction type: SA-MCSCF</font></div><div> </div><font size="2"><div><br> GENERAL BASIS CONTRACTION NOT IMPLEMENTED IN CADPAC GRADIENTS</div><div> </div><div> Please try with segmented basis set<br> </div><div> </div></font><div> </div></font></div><div><font face="Verdana" size="2"></font> </div><div align="left"><font face="Verdana" color="#c0c0c0" size="2">2011-04-11</font></div><font face="Verdana" size="2"><hr align="left" size="2" style="width: 122px; height: 2px; "><div><font face="Verdana" color="#c0c0c0" size="2"><span>gaosm09</span></font></div></font>_______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br><a href="http://www.molpro.net/mailman/listinfo/molpro-user">http://www.molpro.net/mailman/listinfo/molpro-user</a><br></div></span></blockquote></div><br></div></div></body></html>