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Alex Granovsky
gran@classic.chem.msu.su

the

 $trans mptran=2 $end 

parameter has different meaning for SOSCF/FOCAS,
and for FULLNR/QUAD MCSCF code.

For SOSCF or FOCAS, it selects the set of optimized
integral transformation routines that are suitable
for these MCSCF algorithms.

For FULLNR/QUAD MCSCF, it selects the old bin-sort transformation code.
Do not use mptran=2 option with that code unless you really need it!

The solution is simple - do not ever use the FULLNR MCSCF code,
it is now considered obsolete and will be removed in the future.
Just use SOSCF instead. I've attached modified input and output
files.



Hope this helps,

Regards,
Alex Granovsky








On Sat Mar 6 '10 0:19am, Alex Maiorov wrote
-------------------------------------------
>Hallo,
>here are two files with  sadpoint search of the reaction C2H4+O3,  
>mcscf 10 electrons on 9 orbitals/
>

This message contains the 289 kb attachment [ mptran.zip ] CAS input and output files corrected for parallel and for better performence

[ This message was edited on Mon Mar 8 '10 at 12:22pm by the author ]