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

[Tatiana Korona]

Dear Ewa,

You should explicitly ask Molpro to calculate densities (since it is twice as 
expensive as a calculation of energy only). Since you are using molpro2010, you 
should use

{ccsd;core,0
expec,relax,dmz
dm,REKORD_NUMBER
}

You can also look at http://tiger.chem.uw.edu.pl/staff/tania/scripts/index.html 
for more examples.

Best wishes,

Tatiana

  On Wed, 29 Mar 2017, Ewa Pastorczak wrote:

> 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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Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND