Author Topic: cartesian coordinates  (Read 4890 times)

Jandir

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cartesian coordinates
« on: November 22, 2013, 11:01:34 PM »
I`m looking for cartesian coordinates of DCV4T:C60. So, if anyone can supply me it I glad.

Jandir


uwe

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Re: cartesian coordinates
« Reply #1 on: November 24, 2013, 09:42:26 PM »
Dear Jandir,

you could use the graphical user interface of Turbomole and build DCV4 (start from something like pyrrole which is included in the list of pre-defined molecules, modify it to DCV1T and use copy&paste three times). C60 is also included in the list of provided molecules. If you need help, just contact the Turbomole support.

Regards,

Uwe

Jandir

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Re: cartesian coordinates
« Reply #2 on: November 25, 2013, 03:10:35 AM »
Dear Uwe,

I will try get it by mean as you indicated to me. Thanks.

Best regards,
Jandir