Maller-Plesset

Electron correlation was treated by the CIPSI multi-reference perturbation algorithm ([24,25] and refs, therein). The Quasi Degenerate Perturbation Theory (QDPT) version of the method was employed, with symmetrisation of the effective hamiltonian [26], and the Maller-Plesset baricentric (MPB) partition of the C.I. hamiltonian. 

L. A. Curtiss, P. C. Redfern, and K. Raghavachari, V. Rassolov, and J. A. Pople, J. Chem. Phys., 110, 4703 (1999). Gaussian-3 Theory Using Reduced Maller-Plesset Orders. 

So for, we ve presented only general perturbation theory results.We ll now turn to the particular case of Maller-Plesset perturbation theory. Here, Hg is defined as the sum of the one-electron Fock operators ... 

W. Kuuelnigg and W. Klopper, J. Chem. Phys., 94,1985 (1991). Wave Functions with Terms Linear in the Interelectronic Coordinates to Take Care of the Correlation Cusp. 1. General Theory. V. Termath, W. Klopper, and W. Kutzelnigg,/. Chem. Phys., 94,2002 (1991). Wave Functions with Terms Linear in the Interelectronic Coordinates to Take Care of the Correlation Cusp. II. Second-Order Maller-Plesset (MP2-R12) Calculations on Closed-Shell Atoms. W. Klopper and W. Kutzelnigg /. Chem. Phys., 94, 2020 (1991). Wave Functions with Terms Linear in the Interelectronic Coordinates to Take Care of the Correlation Cusp. III. Second-Order Moller-Plesset (MP2-R12) Calculations on Molecules of First Row Atoms. 

Maller-Plesset Perturbation Theory by a Laplace Transform Approach. 

M. Haser and J. Almlof, Vniv. Minn. Supercomp. Inst. Res. Rep. 91/221 (August 1991). Laplace Transform Techniques in Maller-Plesset Perturbation Theory. 

Maller-Plesset Version ofRayleigh-Schrddinger Perturbation Theory... 

J. S. Binkley, J. A. Pople. Maller-Plesset Theory for Atomic Ground State Energies. Int. J. Quantum Chem., 9 (1975) 229. 

W. Klopper, W. Kutzelnigg. Wave functions with terms linear in the in-terelectronic coordinates to take care of the correlation cusp. III. Second-order Maller-Plesset (MP2-R12) calculations on molecules of first two atoms. /. Chem. Phys., 94 (1991) 2020-2030. 

Modular ab initio program, ported to many machines, wavefunctions up to Maller-Plesset 4th order, configuration interaction methods. 

C. Mailer and M. S. Plesset, Phys. Rev., 46, 618 (1934). Note on an Approximate Treatment for Many-Electron Systems. J. S. Binkley and J, A. Pbple, Int. J. Quantum Chem., 9, 229 (1975). Maller-Plesset Theory for Atomic Ground State Energies. 

Figure 1 A family tree of quantum chemistry DFT, density functional theory QMC, quantum Monte Carlo RRV, Rayleigh-Ritz variational theory X-a, X-alpha method KS, Kohn-Sham approach LDA, BP, B3LYP, density functional approximations VQMC, variational QMC DQMC, diffusion QMC FNQMC, fixed-node QMC PIQMC, path integral QMC EQMC, exact QMC HF, Hartree-Fock EC, explicitly correlated functions P, perturbational MP2, MP4, Maller-Plesset perturbational Cl, configuration interaction MRCI, multireference Cl FCI, full Cl CC, CCSD(T), coupled-cluster approaches. Other acronyms are defined in the text.

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