Author Topic: MO Visualisation Cut off  (Read 506 times)

drTCPC

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MO Visualisation Cut off
« on: February 28, 2017, 11:24:35 am »
While visualising MOs in TmoleX I have found that the rectangular boarder frame cuts off complete visualisation of the MOs, leaving ripped surfaces instead of a nice MO cloud.
This is still prevailant when I choose "nothing selected" to get rid of the frame. Where/How can I edit the settings to the MOs are fully displayed?

Example:

uwe

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Re: MO Visualisation Cut off
« Reply #1 on: March 02, 2017, 11:50:04 am »
Hello,

there is a default value which determines how far from the atoms the data for the orbital shall be calculated. If your value for the iso-surface is too small, you will sooner or later hit the limit.

Try to increase the value at which the orbital is being plotted until it fits in the box.

Or increase the 3D grid size - but for that you have to switch to the command line. Add

$pointval mo <mo-number>
grid1 vector 1 0 0 range -4,4 points 300
grid2 vector 0 1 0 range -7,5 points 300
grid3 vector 0 0 1 range -5,5 points 300

to the control file. Change the range and the number of points according to your needs.

Then run write_plv or either dscf -proper or ridft -proper to get the .plt file which TmoleX can visualize.

Regards,

Uwe

drTCPC

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Re: MO Visualisation Cut off
« Reply #2 on: April 25, 2017, 05:48:00 pm »
Thank you for the info.

> Try to increase the value at which the orbital is being plotted until it fits in the box.
Do you mean the Max option beneath the display: isosurface option. If so, the value I selected is orientated on the visualision used in publications. So changing that is not a real option.

I have tried your suggestion of $pointval and got a 100 MB large .plt (or .plv with fmt=plv) file no matter what range I used
which TmoleX (running on Win 10, 16 GB RAM, 3.2 GHz Proc) seems to hang up on when I try to visualise it.
The .plv files that TmoleX created previously were only about 1 MB in size.