[molpro-user] MRCI natural orbitals

Stephen Harrison stephen.harrison at ucl.ac.uk
Mon Apr 6 13:16:25 BST 2009

Dear Molpro user list,

Is it possible to get state-averaged MRCI natural orbitals from Molpro? I
have managed to get state averaged orbitals at CAS-SCF level, however
molpro returns an error whenever I ask for more than 1 state at MRCI
level, is this a memory issue? I also assume that MRCI uses natural
orbitals by default?

Thank you,
Stephen Harrison

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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