[molpro-user] Saving and reading CCSD densities - what goes wrong?

[Ewa Pastorczak]

Dear users,

I am trying to print out the  difference between the densities of a dimer and of monomers. 
My input:


gthresh,energy=1.d-10,orbital=1E-10,grid=1.d-10

basis=avdz

geometry={
8
H4-H4 chain
H1       0.0     0.0000000000000     0.0000000000000
H2       0.95252     0.0000000000000     0.0000000000000
H3       1.90504     0.0000000000000     0.0000000000000
H4       2.85756     0.0000000000000     0.0000000000000
H5       0.47626     2.64165     0.0000000000000
H6       1.42878     2.64165      0.0000000000000
H7       2.38130     2.64165      0.0000000000000
H8       3.33382     2.64165     0.0000000000000
}

hf                    
{ccsd;core,0;save,density=5051.2}
dummy,h1,h2,h3,h4;
hf                     
{ccsd;core,0;save,density=5052.2}
dummy,h5,h6,h7,h8;
hf                      
{ccsd;core,0;save,density=5053.2}

{matrop
load,ddimer,DEN,5051.2
load,dA,DEN,5052.2
load,dB,DEN,5053.2
add,dsum,dA,1,dB
add,ddiff,ddimer,-1,dsum
save,ddiff,2310.2
}

{CUBE,1.8_4.992_ccsd.cube;DENSITY,2310.2}


produces an error in MATROP:

 ?DUMP RECORD    5051.2 NOT FOUND

 GLOBAL ERROR fehler on processor   0      


I tried renaming the records,  but it didn’t help. I also  tried saving the density matrix ({ccsd;core,0;dm,5051.2}) with the same result. I am using Molpro2010 compiled with Gfortran.
I’ll be grateful for pointing out what I’m doing wrong.



Best,

Ewa Pastorczak 
 



--- 

Politechnika Łódzka 

Lodz University of Technology 



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