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Random Phase Approximation
Ground state energies within the random phase approximation (RPA) can be computed
using the rirpa module. The resolution-of-the-identity (RI) approximation is
used to approximate the two-electron repulsion integrals in the correlation
treatment [133,134]. The RI approximation is also employed by default for
the computation of the Coulomb integrals for the HF (HXX) energy. It is optional to use RI for
the HF exchange integrals.
Correlation Energies from the Random Phase Approximation
RIRPA gradients are not yet available.
Functionality of rirpa:
So far only C1
symmetry is supported and the program can only be run
- Calculation of RPA energies for RHF and UHF
- The frozen core approximation can be used to exclude
occupied orbitals from the RPA treatment for single-point energies.
- RI-K for RPA single-point energy calculations.