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.
- ???

What's not working and why:

REDO_DF_ON_ROTATION = .TRUE.
- E2ind & E2disp: The DF-FDDS is created correctly for the first dimer configuration, but as it is not updated, it is incorrect for all subsequent configurations.
- E2exind & E2exdisp: Since these are obtained by scaling E2exind(UC) & E2exdisp(UC) using E2ind & E2disp (and their UC counterparts), these are wrong too.

Cartesian versus Spherical auxiliary basis sets

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

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