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In the previous version Molekel (4.3) there was a way to view t41 surface files on xyz files. Is this possible in Molekel 5.1? If it is, how do I do it? Thanks in advance for all your help.
Cheers,
Jason Durivage
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In the previous version Molekel (4.3) there was a way to view t41 surface files on xyz files. Is this possible in Molekel 5.1? If it is, how do I do it? Thanks in advance for all your help.
Cheers,
Jason Durivage
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Hi,
not sure I understand, cannot you simply display at the same time a molecule read from an xyz file and a surface computed from a t41 file ? If you do not want to display the atoms read from the t41 file you can set the size of atoms and bonds to zero.
Note that we added preliminary t41 support in Molekel 5.1.1 so you cannot do that with previous versions.
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Thanks for your reply. In Molekel 4.3.2, the way I would plot my orbitals would be to open the xyz file, then go to the surfaces menu and load the .t41 that I wanted. I just tried Molekel 5.1.1. I am able to get a surface but I can see the different phases. Any help would be appreciated.
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