saving orbital configurations and weights from sacasscf for mrci
tim at loki.otago.ac.nz
Mon Sep 2 00:41:38 BST 2002
Hi molpro users.
I want to select configurations for a MRCI based on a given threshold.
For this to work I need to save the record and read it in using SELECT.
The problem is my job crashes when I try and save using SAVE,ref=
The error message is "FORTRAN STOP illegal ms2". Which is the same
error as if I were to use CONFIG,CSF in the input.
The (almost identical) example given in the manual (cn_sa-casscf.com)
works, but mine
(oxygen) doesn't. The only reason I can think of is the triplet.
There must be some way to do this, surely.
Input follows, thanks for any help, Tim
***,O2 valence states, cs symmetry
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