open shell wavefunctions with zero total spin in molpro
Xiaojing Shi
zhangshi at sbcglobal.net
Wed Jan 21 18:05:28 GMT 2004
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
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