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Chapter
9
Second-order Møller–Plesset Perturbation Theory
9.1
Functionalities of mpgrad, ricc2, and pnoccsd
9.1.1
How to quote
9.2
Some Theory
9.3
How to Prepare and Perform MP2 Calculations
Prerequisites
Calculations with ricc2 and pnoccsd
MP2 calculations with a ROHF reference state
Calculations with mpgrad
9.4
General Comments on MP2 Calculations, Practical Hints
Recommendations
Comments on the Output
9.5
RI-MP2-F12 Calculations
9.6
LT-SOS-RI-MP2 with
(
4
)
scaling costs
9.7
OSV-PNO-MP2 and OSV-PNO-MP2-F12 calculations
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