[molpro-user] MATROP loading facility

[Stephen Harrison]

Dear User group,

I am currently trying to use the MATROP facility to save orbitals from my
mcscf calculation onto file but I keep getting an error saying "the record
5100.1 cannot be found" when Molpro attempts to load it in MATROP. Am I
making a simple mistake?

Kindest Regards,
S.Harrison

Input below


{MCSCF
        THRESH, ENERGY=1.e-8;
        OCC, 10,3,3,0 ; CLOSED, 7,0,0,0 ; FROZEN, 0,0,0,0 ;

	WF, 25, 1, 1;
	STATE, 1;
	WEIGHT, 0.5;
	ORBITAL, 5100.1

	WF, 25, 2, 1;
	STATE, 1;
	WEIGHT, 0.25;
	ORBITAL, 5100.2

	WF, 25, 3, 1;
	STATE, 1;
	WEIGHT, 0.25;
	ORBITAL, 5100.3
        }

{MATROP;
	load, 2a1, ORB, 5100.1
	load, 2b1, ORB, 5100.2
	load, 2b2, ORB, 5100.3
	write,2a1,2a1orbs.dat
	write,2b1,2b1orbs.dat
	write,2b2,2b2orbs.dat}



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

Department of Physics & Astronomy,
University College London,
Gower Street,
London   WC1E 6BT, UK

Work Tel: +44 (0)20 7679 (ext.3476)
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