[molpro-user] Transformation of orbitals
george.iitm at gmail.com
Thu Oct 3 23:11:42 BST 2013
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
is different than that calculated using Cs symmetry ie it converges to a
symmetry broken solution.
Any ideas are welcome
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