How can I export all geometry optimization steps to molden?

1

Hi, everyone. In order to be able to visualize how my initial geometry slowly converges, I need to be able to export to molden (or any other plotting tool) the partial geometries that are computed at every optimization step.

I can live with only the geometries, initially if only this is possible.

Thanks a lot, bye!

2

You can try my (quick & dirty) python script:

1 Like
3

Thank you!

Thanks a lot, I will git it a try right away and report how it goes for me.

4

Very nice

It worked really nice. I tested it with a simple example of a hydrogen molecule. The resulting file is this:

2
-1.1312133054 5.42e-03
           H          0.000000000000     0.000000000000    -0.370000000000     1.007825032070
           H          0.000000000000     0.000000000000     0.370000000000     1.007825032070
2
-1.1312499043 *
           H          0.000000000000     0.000000000000    -0.370000000000     1.007825032070
           H          0.000000000000     0.000000000000     0.370000000000     1.007825032070
2

           H          0.000000000000     0.000000000000    -0.366333814007     1.007825032070
           H          0.000000000000     0.000000000000     0.366333814007     1.007825032070
2

           H          0.000000000000     0.000000000000    -0.366333814007     1.007825032070
           H          0.000000000000     0.000000000000     0.366333814007     1.007825032070

It would be awesome if we could also view the electrostatic potentials. Do you think it is possible and if we could collaborate to achieve this?

Fito

5

If you just need the ESP of the final structure have a look here:
http://www.psicode.org/psi4manual/master/cubeprop.html