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#1 2016-10-28 17:18:16

ChristianW
Member
Registered: 2016-10-26
Posts: 2

Molecular geometry in multimode view

Dear Molcas users,

I am using the Mac OS Lion version of GV to visualize the active space orbitals from a grid-file. I would like to display the orbitals and the molecular geometry at the same time in multiview mode by pressing F3, which should be similar to this example.

However, multiview mode shows only the orbitals, not the geometry. How can such an illustration with orbitals and molecular geometries be generated?

Best regards,
Christian

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#2 2016-11-01 10:20:26

valera
Administrator
Registered: 2015-11-03
Posts: 94

Re: Molecular geometry in multimode view

Christian,
yes, it was a version of GV with disabled coordinates in Multiview.. The reason is simple - drawing of molecules was slowing down things quite dramatically.
I can try to build a version of GV which enables the drawing.. But please, note that there is a new generation of GV code - LUSCUS.


The main reason of my preference with respect to operating systems: cp is two characters, but copy is four.

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#3 2016-11-03 23:33:20

ChristianW
Member
Registered: 2016-10-26
Posts: 2

Re: Molecular geometry in multimode view

Thanks for the information! I thought it might just be a matter of pressing the right hotkey. Therefore, I installed now LUSCUS 0.8.3, but did not succeed in visualizing molecular orbitals. I want to use it for the visualization of molecular orbitals based on grid files produced by Molcas 8.1. Is this possible with this combination of programs or which version of LUSCUS do I need? In particular I am unsure, if I am using the right version of LUSCUS as it is stated on the download page that "version 0.8.3 is not compatible with the .grid files produced by Molcas 8.0. (it is only compatible with coming soon Molcas 8.2)".

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#4 2016-11-17 14:25:21

valera
Administrator
Registered: 2015-11-03
Posts: 94

Re: Molecular geometry in multimode view

Short answer: Luscus 0.8.3 should visualise .lus files produced by &GRID_IT from the current (November 2016) developer's version of Molcas.

Long one..
Molcas 8.0 produces files .grid (either in binary or in ASCII format). GV can visualise both. LUSCUS 0.8.1 can use internal plug-in to convert grid files in binary format, and visualise the result.
Molcas 8.1 (which in one moment will become 8.2) can produce grid files in ASCII format (for back compatibility), and these files can be visualized by GV. However, the default is to produce files in luscus format (.lus) which can be visualized by LUSCUS >= 0.8.3 directly.


The main reason of my preference with respect to operating systems: cp is two characters, but copy is four.

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