[molpro-user] MRCI natural orbitals

[Stephen Harrison]

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

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