[molpro-user] Molpro-normalization convention question

Z.Masin z.masin at open.ac.uk
Fri Mar 26 13:17:40 GMT 2010

Dear Professor Peter Knowles,

I have a question regarding a normalization convention of symmetrized basis functions in Molpro. When these functions are determined from the initial basis set, does Molpro normalize these symmetrized functions to 1?

I need to know this information because I am using the electron orbitals from Molpro output as an input for another software which apparently uses a different normalization convention of the symmetrized basis functions. Because of this I have to scale the coefficients of electron orbitals from Molpro before using them in the other software. In order to find the scaling coefficients knowing the Molpro convention can save me a lot of time.

I am looking forward to your reply.

Yours sincerely,
Zdenek Masin

Ph.D. Student
Department of Physics and Astronomy
The Open University
Walton Hall
Milton Keynes

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