TURBOMOLE Modules > Define

how to incorporate higher symmetry point groups?

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

uwe:
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

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