[molpro-user] saving and loading orbitals

[Stephen Harrison]

Dear user list.

I cannot correctly run an MRCI calculation using orbitals I have
state-averaged using the MATROP function, am I doing something wrong?
Here is the Matrop part followed by the way I try to run the MRCI part:

{MATROP
	load, dm1, den, 5000.2
	load, dm2, den, 5001.2
	load, dm3, den, 5002.2
	load, dm4, den, 5003.2
	add, densav, 1/4, dm1, 1/4, dm2, 1/4, dm3, 1/4, dm4
	natorb, natav, densav, print
	save, finalorbs, 5004.2, ORBITALS,
}

{MRCI

	THRESH, ENERGY=1.e-8;
        OCC, 10,3,3,0 ; CLOSED, 7,0,0,0 ; CORE, 0,0,0,0 ;
        WF, 25, 1, 1;
	STATE, 1;
}



And I get the error in the output:
 ?ERROR IN MATROP: MATRIX FINALORBS NOT FOUND

So I think i'm using the wrong terminology, can anyone see what is wrong
please? It would be greatly appreciated.

Thanks,
Stephen Harrison, UCL



-- 
Stephen Harrison, Msci.
stephen.harrison at ucl.ac.uk
stephen at quantemol.com

Department of Physics & Astronomy,
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