Author Topic: WFN for two-component wave function  (Read 1494 times)

mamaouch

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WFN for two-component wave function
« 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
« Last Edit: September 11, 2015, 01:51:54 pm by mamaouch »