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Functionalities of MPGRAD, RIMP2, and RICC2

TURBOMOLE offers three possibilities for the calculation of MP2 data. A "conventional" implementation [85], mpgrad, based on the calculation of four-center integrals (not further developed for several years), and two treatments within the resolution-of-the-identity (RI) approximation: the first and stand-alone implementation [8], rimp2, and within the coupled-cluster program [10], ricc2.

Functionality of mpgrad:

Functionality of rimp2: Functionality of ricc2:


next up previous contents index
Next: Some Theory Up: Second-order Møller-Plesset Perturbation Theory Previous: Second-order Møller-Plesset Perturbation Theory   Contents   Index
TURBOMOLE 15888