[molpro-user] Default virtual orbitals used in Molpro

[Stephen Harrison]

Dear User list,

I'm running a simple RHF calculation and am using the Occupied + a number
of virtual orbitals for use in a further calculation in a different code.
I just wondered what the default method for producing the virtual orbitals
is? (as this will effect my further calculations). Are they simply the
output of the Fock matrix? or are they something else such as MVO's?

I ask this as the coefficients for the virtual orbitals are different to
when I use another code to produce RHF results (and yet the occupied
orbital co-efficients match very well indeed).

Thanks very much,
Stephen, UCL


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

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