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<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>
<DIV></FONT> </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 style="WIDTH: 122px; HEIGHT: 2px" align=left SIZE=2>
<DIV><FONT face=Verdana color=#c0c0c0 size=2><SPAN>gaosm09</SPAN>
</FONT></DIV></FONT></BODY></HTML>