Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Re^8: Plot orbitals

Antonio Carlos Borin


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?

[ Previous ] [ Next ] [ Index ]           Mon Aug 12 '13 9:20pm
[ Reply ] [ Edit ] [ Delete ]           This message read 1126 times