TURBOMOLE Users Forum

Forum General => Miscellaneous => Topic started by: Jandir on November 22, 2013, 11:01:34 PM

Title: cartesian coordinates
Post by: Jandir 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

Title: Re: cartesian coordinates
Post by: uwe 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

Title: Re: cartesian coordinates
Post by: Jandir 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