[molpro-user] : i need help : save matrix

[Ricardo Mata]

Hi Hanen,

You can access these matrices through the MATROP card, which is
detailed in the program manual. In your case, if you wish to write
those matrices (in human-readable format) to separate files, you could
run the job like this:

***,O2

print,basis,orbitals
r=2.2 bohr
geometry={O1;
          O2,O1,r}
basis=STO-3G
{hf;orbital,5100.2}
{matrop;
load,d,den,5100.2
load,s
load,f,fock,5100.2
write,d,density.dat
write,s,overlap.dat
write,f,fock.dat}

(I used record 5100.2, you can use another record number if you wish).
This outputs the AO matrices to the ASCII files "density.dat",
"overlap.dat" and "fock.dat". If you wish to write the matrices in the
MO basis, you will need to also load the coefficients and to transform
the matrix you want. For this step, refer to the manual.

Regards,
Ricardo

On Tue, Nov 4, 2008 at 2:53 PM, Hanen-externe AMOR
<hanen-externe.amor at edf.fr> wrote:
>
> Hello
>
> My name is hanen and i have recently installed molpro and i run these
> instructions
> ***,O2
>
> print,basis,orbitals
> r=2.2 bohr
> geometry={O1;
>           O2,O1,r}
> basis=STO-3G
> hf
>
> And i am trying to obtain the following three matrices
> 1 - Density matrix D
> 2 - Fock matrix F
> 3 - Overlap matrix S
> and i am trying to save them in separate files, it is possible to save them
> and how can i do?
>
> Thanks in advance
>
> Best regards,
>
> Hanen
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