Author Topic: TURBOMOLE and Cube format  (Read 7346 times)

I.Swart

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TURBOMOLE and Cube format
« on: October 17, 2007, 10:27:08 am »
Hello all,

Does anybody know how of a way to convert TURBOMOLE density files (.plt or .xyz) into Gaussian cube format?
Many thanks for your suggestions!

Best regards,
Ingmar Swart

uwe

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Re: TURBOMOLE and Cube format
« Reply #1 on: October 17, 2007, 03:23:16 pm »
Dear Ingmar,

as you know, gopenmol can convert cube to plt - but perhaps there is a way to use that program to do it the other way round... although I doubt it.

The next release of Turbomole will contain an option to print out the 3D grid files directly in cube format. And TmoleX will be able to read in plt files to plot orbitals, densities, vector fields, etc. by using OpenGL.

Regards,

Uwe

I.Swart

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Re: TURBOMOLE and Cube format
« Reply #2 on: October 18, 2007, 09:04:27 am »
Hi Uwe,

Thanks for your reply! I did indeed know about gOpenMol and you're right. This program does not allow to convert .plt files into cube files.

It's good to know that the next release of TURBOMOLE will be able to output densities in the CUBE format.

Regards,
Ingmar