[molpro-user] 1 easy question & 1 complex question regarding Molpro

[Stephen Harrison]

Dear Molpro users,
Just a couple of quick questions,

If I have previously saved a .wfu file containing orbitals, I understand
its then possible to calculate the dipole transition moments between these
and another calculation (to be run). Can I do this within the jobfile of
the 2nd calculation?

I have been speaking to various users about the format of the binary .wfu
file and how it gets created. I'm looking into using Molpro orbitals in
another seperate code for calculations, the code can read binary orbitals
but I have previously noted (via manual copy and paste methods of
orbitals) that the ordering of the orbitals is different across codes,
depending on basis set. Obviously in order for me to automate the
conversion process I need to know how molpro creates this binary wfu file.
Does anyone have any experience with this?

Yours sincerely,
Stephen Harrison,
University College London



-- 
Stephen Harrison, Msci.
stephen.harrison at ucl.ac.uk
stephen at quantemol.com

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