fito
January 25, 2017, 2:53am
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!
hokru
January 25, 2017, 7:14am
2
You can try my (quick & dirty) python script:
1 Like
fito
January 25, 2017, 1:10pm
3
Thank you!
Thanks a lot, I will git it a try right away and report how it goes for me.
fito
January 25, 2017, 2:46pm
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
hokru
January 25, 2017, 4:02pm
5
If you just need the ESP of the final structure have a look here:
http://www.psicode.org/psi4manual/master/cubeprop.html