[molpro-user] Default virtual orbitals used in Molpro

Stephen Harrison stephen.harrison at ucl.ac.uk
Mon Oct 11 10:52:40 BST 2010

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

Department of Physics & Astronomy,
University College London,
Gower Street,
London   WC1E 6BT, UK

Work Tel: +44 (0)20 7679 (ext.3476)
Mob: 07790 242 874

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