[molpro-user] Problem with MATROP

[Stephen Harrison]

Dear user list,
I'm having a problem accessing stored files from MATROP, is there a simple
solution? Input and error message in output below:

BASIS
 default, cc-pVDZ
 END

 {RHF, ENERGY=1.e-8 ;
       OCC, 9, 2, 2, 0;
       }

 {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, 3;

 WF, 25, 2, 1;
 STATE, 3;

 WF, 25, 3, 1;
 STATE, 3;

 WF, 25, 4, 1;
 STATE, 3;

 ORBPRINT,5
         }



 {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;
 DM, 5000.2;
 natorb
 }

 {MRCI
        THRESH, ENERGY=1.e-8;
         OCC, 10,3,3,0 ; CLOSED, 7,0,0,0 ; CORE, 0,0,0,0 ;
         WF, 25, 2, 1;
 STATE, 1;
 DM, 5000.3;
 natorb
 }

 {MRCI
        THRESH, ENERGY=1.e-8;
         OCC, 10,3,3,0 ; CLOSED, 7,0,0,0 ; CORE, 0,0,0,0 ;
         WF, 25, 3, 1;
 STATE, 1;
 DM, 5000.4;
 natorb
 }

 {MRCI
        THRESH, ENERGY=1.e-8;
         OCC, 10,3,3,0 ; CLOSED, 7,0,0,0 ; CORE, 0,0,0,0 ;
         WF, 25, 4, 1;
 STATE, 1;
 MAXITER, 500, 500;
 DM, 5000.5;
 natorb
 }

 {MATROP
 load, dm1, den, 5000.2
 load, dm2, den, 5000.3
 load, dm3, den, 5000.4
 load, dm4, den, 5000.5
 add, densav, 1/4, dm1, 1/4, dm2, 1/4, dm3, 1/4, dm4
 natorb, natav, densav, print
 save, natural, natav
 }



PROBLEM OUTPUT:

PROGRAM * MATROP


 Density DM1 read from record            5000.2  Type=MRCI/CHARGE (state 1.1)

 Density DM2 read from record            5000.3  Type=MRCI/CHARGE (state 1.2)


 ?DUMP RECORD    5000.4 NOT FOUND

 ERROR EXIT
 CURRENT STACK:      MAIN


Is there a reason as to why it cannot access this dump record? memory
issues maybe?

Thank you,
Stephen Harrison, UCL



-- 
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)
Mob: 07790 242 874