[molpro-user] Problem with MATROP

[Kirk Peterson]

Stephen,

One shouldn't use Molpro files other than 1-3 for permanent data like  
your density matrices.  I would change your dump records
to 5001.1, 5002.1, 5003.1, and 5004.1 and I bet all is then fine.  In  
passing, I note that your mrci calculations are set up to correlate
all the electrons (core,0,0,0,0), which I certainly would not  
recommend with a valence only basis set (cc-pVDZ).

regards,

Kirk

On May 1, 2009, at 3:36 AM, Stephen Harrison wrote:

> 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
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user