MP2 with quantum nucleus

A MP2 (second order Many-Body Perturbation Theory, MBPT) input on the hydrogen fluoride molecule, where the electrons and hydrogen nucleus are treated as quantum particles should be like this

GEOMETRY
        e-(F)   cc-pvtz   0.00 0.00 0.91 
        e-(H)   cc-pvtz   0.00 0.00 0.00
        F       dirac     0.00 0.00 0.91 
        H_1     dzspnb    0.00 0.00 0.00
END GEOMETRY
TASKS
        method="RHF" 
        mollerPlessetCorrection=2 
END TASKS
CONTROL
	mpFrozenCoreBoundary=1
END CONTROL

Here, APMO-MP2 calculations are performed when the option “mollerPlessetCorrection=2” is present in the “TASKS” block. MP2 calculations may use RHF or UHF as reference.

The CONTROL option mpFrozenCoreBoundary: Omits this number of occupied electronic molecular orbitals in the MP2 calculations (core electrons). Default 0.

For other species, the number of core orbitals along with the number of active virtuals, can be controlled with the “INPUT_CI” block in the input.

A MP2 output will include the summary of the MP2 results

  POST HARTREE-FOCK CALCULATION
  MANY-BODY PERTURBATION THEORY:
 ==============================
 
              MOLLER-PLESSET FORMALISM 
               ORDER OF CORRECTION =     2
 
                E(0) + E(1) =    -100.017935705706
                       E(2) =      -0.283903659181
                             ____________________
                     E(MP2) =    -100.301839364887
 
              -----------------------------------
              E(n){ Species }     E(n) / Hartree 
              -----------------------------------
 
                 E(2){ E- } =      -0.273701262404
                E(2){ H_1 } =       0.000000000000
 
             E(2){ E-/H_1 } =      -0.010202396777
 

Where the E(2) is the second order correction to the energy, and the E(MP2) is the Hartree-Fock energy plus E(2). This summary also includes the intraspecies and interspecies contributions to E(2).