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#1 2019-06-01 21:55:31

andrericardo
Member
Registered: 2019-06-01
Posts: 1

Geometric orientation

Dear,

first of all, I would like to thank for Multiwfn. Very nice program.

I successfully generated the LOL (pag 343 manual v3.6) practically following the steps of the example. I only change the plane for 1: XY, in my case.

I have three isomers with a difference between them, only in the position of one hydrogen. Two of the isomers I have in a very nice configuration, all the atoms are the same position and the hydrogen is in its due atom, which allows me to make a comparison very easy. The third isomer I found in the same XY plane, but I need to make a reflection about y or x-axis, and a rotation about the z-axis to have it in the same position as the others isomers.

I generated a new wfx from gaussian09 with the input in the same plane of the other isomers but I obtained the same. I tried the selection of 3 atoms in the plane XY instead of option 1:XY, but the molecules disappeared and the figures of all isomers appear in purple and black.

I need help getting a molecule, in the Multiwfn, in a specific orientation close to the others isomers to make an easy comparison of the results.

Regards, André

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#2 2019-06-02 04:48:22

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 291
Website

Re: Geometric orientation

Dear André,

Without your .wfx files and detailed operation steps, I find difficulty in understanding you statements.

Please note that during Gaussian calculation, by default Gaussian automatically puts the system to standard orientation. If you want to keep the Cartesian coordinate unchanged, namely you hope that the coordinate in the resulting .wfx file is exactly identical to that in the input file, commonly you should add "nosymm" keyword.

If you are unable to find solution of present issue, you can send all .wfx files to my E-mail box (the address can be found from the cover page of Multiwfn manual), and meantime show me all your commands inputted in the Multiwfn.

Best regards,

Tian

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