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Re^9: Plot orbitals

Antonio Carlos Borin

Dear Prof.

Sorry for taking so long to reply.

Im using a notebook asus k45A0, intel/core i5, win7, 8Gb RAM.

Thank you

On Tue Aug 13 '13 11:29pm, Alex Granovsky wrote

>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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