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Re^7: Plot orbitals

Alex Granovsky
gran@classic.chem.msu.su


Hello,

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.

>Best
>Antonio

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

>>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
>>----------------------------------------------------
>>>Hi,

>>>Please, find attached the output file

>>>Thanks
>>>Antonio

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

>>>>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
>>>>>Antonio.

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

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

>>>>>>http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/http://www.chemcraftprog.com/

>>>>>>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?
>>>>>>>Best
>>>>>>>Antonio

This message contains the 126 kb attachment
[ homolumo.rar ] HOMO & LUMO plots


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