TURBOMOLE Users Forum

TURBOMOLE Modules => Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools => Topic started by: Chris on November 24, 2010, 05:36:47 AM

Title: s- p- and d-orbtial coefficients of a single MO and or a bond
Post by: Chris on November 24, 2010, 05:36:47 AM

Hi Guys,

which options do i need to choose in the prop menu if i like to know the s- p- and d-coefficients of a single MO and (or) a bond between two atoms? And where do i find them afterwards in the output-file?  ???

I use TURBOMOLE 5.9. Hopefully my question was detailed enough. I am grateful for every hint.  :)

Thanks a lot
Chris

Title: Re: s- p- and d-orbtial coefficients of a single MO and or a bond
Post by: christof.haettig on January 20, 2011, 02:33:01 PM

You find all basis set coefficients the file 'mos' (or for UHF calculations in 'alpha' and 'beta').

They are in the SAO (symmetry-adapted atomic orbital) basis. If you want to get them in the ordinary AO basis you can either run the calculation without symmetry, or use define to transform the orbitals obtained with symmetry to C1.

Christof