Posted by Pablo Wessig on January 13, 2002 at 13:12:55:
Refering to the previous problem, I have written a program that exchanges two orbitals in the file INPORB.
It is invoked in the input file between the &scf and the &rasscf section. At a SGI that works very well but under Linux, automolcas stops after executing my program without any message (it ignores the subsequent RASSCF section!). Noteworthly, omitting the parameters (after alterorb.sh, see below) solves the problem but, naturally, now my program works not any longer. Are there any restrictions for the '!'-statement? Here a short extract of the input:
END OF INPUT
* Exchange orbitals 7 and 8 :
! $MOLCAS/bin/alterorb.sh $WorkDir/$Project.ScfOrb 7 8
MOLCAS input prepared by Wessig's MOLCAB
Thanks for any help.
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