[molpro-user] Transformation of orbitals
KnowlesPJ at Cardiff.ac.uk
Fri Oct 4 08:06:42 BST 2013
It should just work if you do something like the following.
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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> Molpro-user at molpro.net
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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