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
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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