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Dear all,
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?
Thank you very much !
Zhiyong Zhang
The follwoing is the input,
***, NO
geometry={x,y;
!use c2v symmetry
n; !z-matrix o,n,r(i); } set, charge=-1 nelect=16 sym=1 set, spin=0 basis !define basis set n=avtz o=avtz end distances=[1.8]
i=0
!initialize a counter
do ir=1,#distances !loop over distances for NO i=i+1 !increment counter r(i)=distances(ir) !save r1 for this geometry uhf;core 0,0,0,0;closed 5 1 1 0;open, 2.2 2.3; wf,16,4,0,-1 !do SCF calculation escf(i)=energy !save scf energy for this geometry 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 eccsd(i)=energc !save CCSD energy eccsdt(i)=energy !save CCSD(T) energy enddo !end of do loop ith table,r,escf,eccsd,eccsdt !produce a table with results head, r,scf,ccsd,ccsd(t) !modify column headers for table save, no.tab !save the table in file no.tab title,NO doublet pi, basis $basis !title for table sort,3,1,2 !sort table |
