Europium potential interaction

[Yan Carlos Llamarét Gómez]

Can someone help me with the Molpro code to determine the interaction potential energy of two europium atoms, and have the program give me iterated results, that is, provide me with points so I can then graph them? I've tried everything, but I always get an error.

[Grant Hill]

Hello,

It would be useful to provide some/all of your input file or to describe the errors you are seeing. If I have understood correctly that you would like to carry out calculations at a number of distances, one of the examples in the “Program control using do loops…” section of the Quickstart guide may be helpful. 

I am thinking of the second example in this section, with a number of predefined distances for HCl. The next section on “Tables and Plotting” then shows how to print the results in a convenient format and plot some simple curves with xmgrace.

Adapting this for two europium atoms should be possible, but how easy it is will depend on exactly what you are looking to do.

Hope this helps,

Grant

On 15 Apr 2026, at 07:09, Yan Carlos Llamarét Gómez <yllamar...@gmail.com> wrote:

Can someone help me with the Molpro code to determine the interaction potential energy of two europium atoms, and have the program give me iterated results, that is, provide me with points so I can then graph them? I've tried everything, but I always get an error.

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[Yan Carlos Llamarét Gómez]

Here's my code; could you review it? I've also attached the results from when I ran the program.

[peterso...@gmail.com]

Hi,

in your wf cards, you specify wf,34,15,0   but the total number of electrons is 70, not 34, and the 2^nd integer is the symmetry of the wave function, which in D2h symmetry must be between 1 and 8.  Also with the last integer being zero, you are requesting a singlet.  Also in your multi, you have an active space that only involves a total of 12 orbitals. Even if you had only 34 electrons, this is probably not correct either.  I would suggest taking a few moments to better consider what you are trying to calculate.

regards,  -Kirk

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