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Prerequisites

Calculations with rirpa require

The default number of grid points for the integration is 60, but may be changed by adding the keyword $rirpa and the option npoints n to the control file, where n is the number of grid points. The computation of the HXX energy can be skipped by adding the option nohxx. Effective core potentials (ECPs) are not presently compatible with the HXX energy as computed in rirpa. The nohxx option must therefore be included for systems where ECPs were used to obtain the reference KS orbitals in order to skip the HXX energy calculation and compute solely the correlation energy.


next up previous contents index
Next: Recommendations Up: Correlation Energies from the Previous: Ground State Energy Theory   Contents   Index
TURBOMOLE M