TURBOMOLE Users Forum

TURBOMOLE Modules => Define => Topic started by: saparya on September 30, 2020, 05:02:41 AM

Title: how to incorporate higher symmetry point groups?
Post by: saparya on September 30, 2020, 05:02:41 AM

how to incorporate higher symmetry point groups like 'Cinfinity,v' and 'Dinfinity,h' in 'define' for obtaining exact degeneracies in the molecular orbitals?

Title: Re: how to incorporate higher symmetry point groups?
Post by: uwe on October 06, 2020, 06:56:33 PM

Hello,

it is not possible to use C_infinity (for a linear molecule, I guess), C99 is the maximum one can set. But you have a finite number of orbitals, so to obtain exact degeneracies a point group which covers the number of orbitals within one irrep should be sufficient, I guess.
Regards