[molpro-user] Lattice point of charges in Molpro vs Orca

Susi Lehtola susi.lehtola at alumni.helsinki.fi
Tue Apr 8 20:47:26 BST 2014

On Tue, 8 Apr 2014 20:53:28 +0200
Quan Phung <manhquank9 at gmail.com> wrote:
> Hello,
> As I mentioned above, Molpro does not include the interaction between the
> point charges, which is 1.0145591 Ha.
> The interaction between Fe (nucleus charge +26) and the point charge (-1)
> is -27.56070553 Ha, which is computed correctly by Molpro.
> So total = -26.54614640 Ha.
> Best regards,
> Quan

Sure, I just didn't receive the email until hours after I had sent the
second reply. The molpro list server seems *really* slow.
Mr. Susi Lehtola, PhD             Research Associate
susi.lehtola at alumni.helsinki.fi   Department of Applied Physics
http://www.helsinki.fi/~jzlehtol  Aalto University
Susi Lehtola, FT                  Tutkijatohtori
susi.lehtola at alumni.helsinki.fi   Fysiikan laitos
http://www.helsinki.fi/~jzlehtol  Aalto-yliopisto

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