CamCASP/Programming/0

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CamCASP => Programming => Status

ENERGY-SCAN

What's working:

  • REDO_DF_ON_ROTATION = .TRUE.
    • E1elst, E1exch, E2ind(UC),E2exind(UC),E2exdisp(UC),E2disp(UC)
  • REDO_DF_ON_ROTATION = .FALSE.


Cartesian versus Spherical auxiliary basis sets

What are the errors introduced when we use spherical GTOs in the auxiliary basis?

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