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Re^6: Plot orbitals

Antonio Carlos Borin

Thank you,

Im also using ChemCraft 1.7 build 375, either 32 or 64 bits.

I tried homo and lumo, for instance.

Vibrations, tddft spectrum and other features work; but I can not plot orbitals.


On Mon Aug 12 '13 8:13pm, Alex Granovsky wrote

>what is the version of ChemCraft you are using?

>I have successfully visualized orbitals from this file
>using both ChemCraft 1.7 build 375 and 1.6 build 342

>What is the orbital number you are trying to visualize?

>Kind regards,
>Alex Granovsky
>On Mon Aug 12 '13 7:09pm, Antonio Carlos Borin wrote

>>Please, find attached the output file


>>On Mon Aug 12 '13 6:38pm, Alex Granovsky wrote

>>>could you please post your output file?

>>>Kind regards,
>>>Alex Granovsky
>>>On Mon Aug 12 '13 3:44pm, Antonio Carlos Borin wrote
>>>>Thank you Prof. Granovsky.

>>>>Im trying with ChemCraft (by the way, I could not locate the lite version).

>>>>After opening the firefly output file, I choose: tool -> orbitals -> render molecular orbitals.

>>>>When I select the orbital to plot, the error message is: acess violation at address..

>>>>Its a single point tddft calcuation, with pseudo-potential.

>>>>Any hint?
>>>>Thank you very much

>>>>On Mon Aug 12 '13 3:59am, Alex Granovsky wrote
>>>>>Dear Antonio,

>>>>>I'd suggest you to use ChemCraft:


>>>>>You can use it's lite version (free) or a trial version of standard ChemCraft (free trial for 150 days).

>>>>>Kind regards,
>>>>>Alex Granovsky
>>>>>On Sat Aug 10 '13 6:13pm, Antonio Carlos Borin wrote
>>>>>>Dear users, is it possible to use gabedit to plot orbitals? Is it necessary to include any special keyword in the input file?

>>>>>>Can you help?

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