[CP2K:8030] How to open results of Vibrational analysis with molden

Shun syun39y... at gmail.com
Thu Aug 25 16:17:38 CEST 2016


I tried to replace ver. 5.6 to 5.3 and I can display the vibration with 
molden.
Thanks for your help!

Shun

2016年8月2日火曜日 14時26分51秒 UTC+2 S Ling:
>
> I don't know whether it's because we're using different versions of 
> Molden. If you have the correct file which contains the normal mode 
> analysis, you should be able to see the tab on the top right of the Molden 
> control panel. Please have a look at this webpage on how to visualise 
> vibrations with Molden:
>
> http://www.cmbi.ru.nl/molden/vibration.html
>
> SL
>
>
> On 2 August 2016 at 11:42, Shun <syun3... at gmail.com> wrote:
>
>>
>> Hi S Ling
>>
>> Thanks for your kind advice. Now I am looking for the tab on the molden 
>> control window, but I cannot find it out.
>> Please could you tell me why there is not the tab on my window?
>>
>> Regards
>>
>> 2016年8月2日火曜日 11時47分45秒 UTC+2 S Ling:
>>>
>>> Just type "molden C6H6-VIBRATIONAL-1.mol" from the terminal if you are 
>>> using Linux/Mac. Once you open the file, to visualise individual normal 
>>> mode, please click on the tab next to "Norm. Mode" in the main menu of 
>>> Molden.
>>>
>>> SL
>>>
>>> On 2 August 2016 at 09:16, Shun <syun3... at gmail.com> wrote:
>>>
>>>>
>>>> Hi, I am a beginner of CP2K and trying to calculate IR spectra with the 
>>>> function of Vibration analysis according to the web-page: 
>>>> https://www.cp2k.org/exercises:2016_ethz_mmm:infra_red
>>>> after calculation, I tried to open the C6H6-VIBRATIONAL-1.mol with 
>>>> molden and I cannot.
>>>> Please let me know how to open the attached file with molden or another 
>>>> software.
>>>>
>>>> Shun 
>>>>
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