TURBOMOLE Users Forum

TURBOMOLE Modules => Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools => Topic started by: mamaouch on August 24, 2015, 12:36:09 pm

Title: WFN for two-component wave function
Post by: mamaouch on August 24, 2015, 12:36:09 pm
Dear All,
    I need to transform molecular orbitals from files:  spinors.r    and    spinor.i    to WFN file for performing 2c-ELF and 2c-AIM calculations, My question is about how the coefficients are printed, and are they obtained from cartesian gaussian or spherical gaussian.   I was using ridft  with keyword $soghf  to generate those two files (spinors).

 some advices related to the two-component calculations (2c-dft , 2c-MP2) under TURBOMOLE are welcome .

Thanks

amaouch