saving orbital configurations and weights from sacasscf for mrci

Tim Robinson 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
r=1.20926 ang
geometry={x;O1;O2,O1,r}
rhf;wf,16,2,2 
multi;save,ref=4000.1;
wf,16,1,0;state,2;lquant,0,2;
wf,16,2,2;
natorb,ci,print;




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