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location: mp2

MP2

Contents

  1. MP2
    1. General keywords
      1. FSS
      2. FOS
      3. PCMO
      4. LMO
      5. paircut
      6. nature
      7. molden
      8. iprtmo

Moller-Plesset second order pertubration theory.

When the preceding SCF calculation is a HF calculation, a MP2 calculation is performed, giving the MP2 correlation energy. If the preceding SCF calculation is a DFT calculation with a double hybrid functional, the MP2 contribution to the double hybrid is computed, and the total double hybrid energy is printed.

For most purposes, no keywords need to be given, i.e., the following block shall suffice: 

$mp2
$end

General keywords

FSS

Same-spin scale factor for scaled MP2 approaches (e.g. SCS-MP2). Default: 1.0.

FOS

Opposite-spin scale factor for scaled MP2 approaches. Default: 1.0.

PCMO

LMO

paircut

nature

Calculate MP2 natural orbitals.

molden

iprtmo