[molpro-user] Transformation of orbitals

[Peter Knowles]

It should just work if you do something like the following. 
Peter

gprint,orbital,basis
basis,vdz(s)
geometry={he;he,he,3}
{rhf;save,5000.2}
symmetry,nosym
{rhf;start,5000.2}

On 3 Oct 2013, at 23:11, george <george.iitm at gmail.com> wrote:

> Hi molpro users
>                            
>                           is there simple way to transform the orbitals obtained in a calculation using symmetry to orbitals that can be used in a no symmetry calculation ?
> 
> This of course entails a change of basis from the symmetry adapted to the C1 basis set, is there a simple way to accomplish this with molpro ?
> 
> The reason I want to do this is that I want to calculate frequencies for a Cs structure and when the program lowers the symmetry to C1  the calculated energy
> is different than that calculated using Cs symmetry ie it converges to a symmetry broken solution.
> 
> Any ideas are welcome
>                           
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--
Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone +44 29 208 79182 Email KnowlesPJ at Cardiff.ac.uk 
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