qRRHO in Freeh

[arndf]

Dear Turbomole-Community,

The Freeh Module uses the RRHO-Approximation by default for the calculation of thermal contributions.
Is it possible to use qRRHO (quasi rigid rotor harmonic oscillator) instead?

[uwe]

There is an option named -freerotor for freeh which will print RRHO and quasi-RRHO results.

So try:

Code: [Select]

freeh -freerotor

[arndf]

Thanks for the quick response