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Re^9: Plot orbitals

Alex Granovsky


by the way... what is the CPU type and OS version you are using?

Kind regards,
Alex Granovsky

On Mon Aug 12 '13 9:20pm, Antonio Carlos Borin wrote

>thank you.

>Ive sent a message to chemcraft authors. I will let you know about the answer.


>On Mon Aug 12 '13 8:53pm, Alex Granovsky wrote

>>attached please homo and lumo plots generated
>>from your output by ChemCraft 1.7 build 375.

>>It seems you have found a bug in ChemCraft or an incompatibility
>>with system libraries or hardware. Try to use another computer
>>to visualize orbitals. I'd suggest you to send email to ChemCraft
>>author as well.
>>On Mon Aug 12 '13 8:38pm, Antonio Carlos Borin wrote
>>>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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