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

[Peter Knowles]

You need to place the occ and closed cards after uks.

Peter

Ling Tong said the following on 13/05/05 04:51:
> 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!!
> 
> 
> 
> 

-- 
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place, 
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030
Email KnowlesPJ at Cardiff.ac.uk  WWW 
http://www.cardiff.ac.uk/chemy/staff/knowles.html