How to open results of Vibrational analysis with molden

Shun

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Aug 2, 2016, 4:16:31 AM8/2/16

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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

C6H6-VIBRATIONS-1.mol

S Ling

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Aug 2, 2016, 5:47:45 AM8/2/16

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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

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Shun

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Aug 2, 2016, 6:42:27 AM8/2/16

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Hi S Ling

Thanks for your kind advice. Now I am looking for the "Norm. Mode" on the molden control window, but I cannot find it out.
Please could you tell me why there is not the button on my window like attached picture?
I use molden ver. 5.6.

Regards

Shun

2016年8月2日火曜日 11時47分45秒 UTC+2 S Ling:

Screenshot.png

S Ling

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Aug 2, 2016, 8:26:51 AM8/2/16

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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 <syun39y...@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 <syun39y...@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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Shun

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Aug 2, 2016, 9:28:21 AM8/2/16

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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:

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