[molpro-user] Question on calculation of electrostatic properties

[David Cerutti]

I hope this isn't a terribly pedestrian question, but is there a still a
low limit to the number of points at which one can compute the
electrostatic potential around a molecule with MolPro?  I found this as
about the most helpful response, but it is for old code:

http://www.molpro.net/pipermail/molpro-user/2008-September/002606.html

I wasn't able to get very far with the example in that thread, but I was
able to run the following input:

>>>
memory,500,m

! AAA2
geometry={
  H1    0.9572000000000   0.0000000000000   0.0000000000000
  O2    0.0000000000000   0.0000000000000   0.0000000000000
  H3   -0.2399900000000   0.9266300000000   0.0000000000000
}
gdirect
basis=cc-pvtz
hf
df-mp2

!{matprop
!read, savmat, DEN, charge, file=density.mat
!save, savmat, 2140.2, DENSITY}

{property
density
pot,,   4.00000,   0.00000,   0.00000
pot,,  -1.00288,   3.86820,   0.00000
pot,,   0.00000,   0.00000,   4.00000
}
<<<

Once I figured out that geometry={ } gets specified in Angstroms and
{property } coordinates get specified in Bohr I was in good shape.
However, it seems that the limit of thirty points using this method is
still in effect.  Is there a better way that I can compute the
electrostatic potential for perhaps 5000 points following one MP2
calculation?

Thanks,

Dave
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