Moller Plesset method

Hirao K (1992) Multireference moller-plesset method. Chem Phys Lett 190 374... 

K. Hirao, Multireference Moller-Plesset method. Chem. Phys. Lett. 190, 374—380 (1992). 

Klopper, W., Samson, C.C.M. Explicitly correlated second-order Moller-Plesset methods with auxiliary basis sets. J. Chem. Phys. 2002,116, 6397-410. 

Recently, Friesner et al.124 proposed a method referred to as J2 theory to predict accurate thermochemical data. This approach is based on the generalized valence bond-localized Moller-Plesset method (GVB-LMP2) and includes parameters that depend on the number of electron pairs and whether the pairs are a or 7t types. Thus, the parameterization in the J2 method is molecule dependent. The GVB-LMP2 method scales as n3 as opposed to n6 or n7 for the MP4, QCISD, or CCSD methods, so J2 is much faster than G2. The J2 method... 

Pioneering theoretical work on the formaldehyde -I- OH reaction has been reported by Dupuis and Lester [102] using multiconfiguration self-consistent-field (MCSCF) and configuration interaction (Cl) wave functions. These authors [102] predicted a large positive activation barrier of 5.5 kcal/mol. Using the ab initio Moller-Plesset method up to fourth order (MP4), Francisco [103] determine the barriers and energetic of this reaction. He obtained a small but positive barrier of... 

Murphy RB, Pollard WT, Friesner RA. Pseudospectral localized generalized Moller-Plesset methods with a generalized valence bond reference wave function theory and calculation of conformational energies. J Chem Phys 1997 106 5073-5084. 

Many-body methods, based on the linked-cluster expansion (LCE), were first developed by Brueckner [1] and Goldstone [2] in the 1950s for nuclear physics problems. Perturbation-theory applications to atomic and molecular systems (in a numerical, one-center frame) were pioneered by Kelly [3] in the early 1960s. Basis sets were later introduced, first in second-order [4] and then in third-order [5]. The 1970s saw a proliferation of molecular applications with basis sets, under the names of many-body perturbation theory (MBPT) [6] or the Moller-Plesset method [7]. Nowadays, many-body methods offer some of the most powerful tools in the quantum chemistry arsenal, in particular the coupled-cluster (CC) method, and are available in many widely used quantum chemistry program packages. 

Diatomic halogen anions and related three-electron-bonded anion radicals Very contrasted performances of Moller-Plesset methods in symmetric vs dissymmetric cases ... 

Ap = 139.3 for protonation at 0 and Ap = 125.8 kcal/mol for protonation at F follow from an ab initio MO calculation [2] using the Moller-Plesset method [1] to include correlation energy. A Hartree-Fock calculation yields 137.2 and 124.7 kcal/mol [2]. Thus, protonation at O is energetically favored over that at F, which is also indicated by previous ab initio calculations [3, 4] and by combining the frontier orbital concept (see [5]) with data from the UV photoelectron spectrum [6]. 

Second-Order Moller-Plesset Methods with Auxiliary Basis Sets. 

The Moller-Plesset method uses perturbation theory to correct for the electron correlation in a many-electron system. The Moller-Plesset method has the advantage that it is a computationally faster approach than Cl computations however, the disadvantage is that it is not Variational. A non-Variational result is not, in general, an upper bound of the trae ground-state energy. In the MoUer-Plesset method, the zero-order Hamiltonian is defined as the sum of all the N one-electron Hartree-Fock Hamiltonians, H", as given in Equation 9-30. 

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