[molpro-user] how to fixup orbitals unchangable in the optimization process

[Ling Tong]

Dear All users,

Now I am doing calculations about (H2)CrH2. I want to fixup the orbitals like this
: 
Final alpha occupancy:   5 2 3 1
Final beta  occupancy:  4 1 2 0

I have added functional=b3lyp
             occ,5,2,3,1; closed 4,1,2,0; 
             uks;wf,18,1,4
             optg
             freqdft
in the input file. However, after 4 steps optimization, error exits with the
following information:  
?ERROR IN SCFOCC. CLOSED-SHELL INPUT INCONSISTENT WITH WAVEFUNCTION SYMMETRY 1
NOCC:    6   2   3   0   0   0   0   0
ICLOS:   0   0   0   0   0   0   0   0
The orbitals has changed into 
Final alpha occupancy:   6   1   3   1
Final beta  occupancy:   4   1   1   1  

I wonder how to fixup the occ,5,2,3,1
                          closed,4,1,2,0    unchangable all the optimization
process. 

Thank you very much!!