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<DIV><FONT face=Arial size=2>Dear all, </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I am trying to do a open shell ccsdt calculation
with total spin zero. The calculation is for NO-, with two pi electrons in
b1 and b2 orbitals respectively. The state symmetry is a2. I got the error
message, "SYMMETRIES FROM ORBITAL RESTRICTIONS AND WF CARD NOT
CONSISTENT". Could anybody kindly explain to me what might be wrong in my
specification? Is it possible to specify a openwave function with spin zero in
molpro? </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Thank you very much !</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Zhiyong Zhang</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>The follwoing is the input, </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>***, NO </FONT></DIV>
<DIV><FONT face=Arial
size=2>geometry={x,y;
!use c2v symmetry<BR>
n;
!z-matrix<BR>
o,n,r(i);<BR>
}
<BR>set, charge=-1<BR>nelect=16<BR>sym=1<BR>set,
spin=0<BR>basis
!define basis set<BR>n=avtz <BR>o=avtz<BR>end</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>distances=[1.8]</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial
size=2>i=0
!initialize a counter<BR>do
ir=1,#distances
!loop over distances for
NO<BR>i=i+1
!increment
counter<BR>r(i)=distances(ir)
!save r1 for this geometry<BR>uhf;core 0,0,0,0;closed 5 1 1 0;open, 2.2 2.3;
wf,16,4,0,-1
!do SCF
calculation<BR>escf(i)=energy
!save scf energy for this geometry <BR>uccsd(t);core 0,0,0,0;closed 5 1 1 0;open
2.2
2.3;wf,16,4,0,-1
!do CCSD(T)
calculation<BR>eccsd(i)=energc
!save CCSD
energy<BR>eccsdt(i)=energy
!save CCSD(T)
energy<BR>enddo
!end of do loop
ith<BR>table,r,escf,eccsd,eccsdt
!produce a table with results<BR>head,
r,scf,ccsd,ccsd(t)
!modify column headers for table<BR>save,
no.tab
!save the table in file no.tab<BR>title,NO doublet pi, basis
$basis !title for
table<BR>sort,3,1,2
!sort table <BR></FONT></DIV>
<DIV> </DIV>
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