Author Topic: how to incorporate higher symmetry point groups?  (Read 260 times)

saparya

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how to incorporate higher symmetry point groups?
« 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?

uwe

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Re: how to incorporate higher symmetry point groups?
« Reply #1 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