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Functionalities of Mpgrad, Rimp2,
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Polarizability Derivatives and Raman
Contents
Index
Second-order Møller-Plesset Perturbation Theory
2nd-order Møller-Plesset Perturb. Theory
Subsections
Functionalities of Mpgrad, Rimp2, Ricc2
Some Theory
How to Prepare and Perform MP2 Calculations
Prerequisites
Calculations with rimp2 and ricc2
Calculations with mpgrad
General Comments on MP2 Calculations, Practical Hints
Recommendations
Fast RI-MP2 calculations with the
ricc2
program:
Comments on the Output
RI-MP2-F12 Calculations
Laplace-transformed SOS-RI-MP2 with
(
4
) scaling costs
Restrictions:
TURBOMOLE
(
4) scaling costs