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129
Assessment of higher order correlation eŒects with the help of Mù ller ± Plesset perturbation theory up to sixth order
, 2000
"... For 30 molecules and two atoms, MPn correlation energies up to n ˆ 6 are computed and used to analyse higher order correlation e ects and the initial convergence behaviour of the MPn series. Particularly useful is the analysis of correlation contributions E…n†XY... …n ˆ 4;5;6; X;Y;... ˆ S, D, T, Q ..."
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of the MPn series is monotonic (but relatively slow) for class A systems. The description of class B systems is di cult since three and fourelectron correlation e ects and couplings between two, three, and fourelectron correlation e ects missing for lower order perturbation theory are signi ® cant
Convergent summation of MøllerPlesset perturbation theory
, 1999
"... Rational and algebraic Pad'e approximants are applied to MllerPlesset (MP) perturbation expansions of energies for a representative sample of atoms and small molecules. These approximants can converge to the full configurationinteraction result even when partial summation diverges. At order ..."
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Rational and algebraic Pad'e approximants are applied to MllerPlesset (MP) perturbation expansions of energies for a representative sample of atoms and small molecules. These approximants can converge to the full configurationinteraction result even when partial summation diverges
DECEPTIVE CONVERGENCE IN MOLLERPLESSET PERTURBATION ENERGIES
, 1986
"... MsllerPlesset perturbation calculations (MPn) up to fiftieth order, within both the restricted (RHF) and unrestricted HartreeFock (UHF) frameworks, have been used to examine the He:+ groundstate potential curve. The bond lengths of the equilibrium and transition structures have been optimized a ..."
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MsllerPlesset perturbation calculations (MPn) up to fiftieth order, within both the restricted (RHF) and unrestricted HartreeFock (UHF) frameworks, have been used to examine the He:+ groundstate potential curve. The bond lengths of the equilibrium and transition structures have been optimized
A Proposal for a Modified MøllerPlesset Perturbation Theory
, 2004
"... A modified version of the MøllerPlesset approach for obtaining the correlation energy associated to a HartreeFock ground state is proposed. The method is tested in a model of interacting fermions that allows for an exact solution. Using up to third order terms improved results are obtained, even i ..."
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in a mean field way particle correlations are left out, however, a shortcoming that can limit severely the validity of its results. One may improve over HF by treating correlations as a perturbation. In the socalled MøllerPlesset method, a RayleighSchrödinger perturbative expansion that is naturally
ORIGINAL PAPER Performance of MøllerPlesset secondorder perturbation
, 2014
"... theory and density functional theory in predicting the interaction between stannylenes and aromatic molecules ..."
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theory and density functional theory in predicting the interaction between stannylenes and aromatic molecules
“Troublesome ” Vibrations of Aromatic Molecules in SecondOrder Mo1llerPlesset and Density Functional Theory Calculations: Infrared Spectra of Phenol and PhenolOD Revisited
"... The infrared spectra of phenol and phenolOD are thoroughly reinvestigated, to resolve the contradictory assignment of some vibrations. The harmonic frequencies, integrated IR intensities, and potential energy distribution (PED) have been calculated by the B3LYP method with the 6311++G(df,pd) basis ..."
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, the detailed assignment of all the fundamental modes of PhOH and PhOD are presented. The study demonstrates that density functional B3LYP is clearly superior to the ab initio HartreeFock (HF) and secondorder MöllerPlesset (MP2) methods in reliable prediction of the vibrational spectra of phenol
MøllerPlesset MP2 Theory from Limited Configuration Interaction
, 2002
"... Abstract: In a previous paper, we have avoided an infinite order perturbation expansion and obtained a closed expression which consists of the secondorder MøllerPlesset energy component together with a remainder term. The applicabilty of secondorder manybody perturbation theory with a MøllerPle ..."
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Abstract: In a previous paper, we have avoided an infinite order perturbation expansion and obtained a closed expression which consists of the secondorder MøllerPlesset energy component together with a remainder term. The applicabilty of secondorder manybody perturbation theory with a MøllerPlesset
Molecular Geometries at Sixth Order MøllerPlesset Perturbation Theory. At What Order Does MP Theory Give Exact Geometries?
"... Sixth order MøllerPlesset perturbation theory (MP6) in connection with correlation consistent basis sets ccpVDZ, ccpVTZ, and ccpVQZ was used to calculate accurate equilibrium geometries for 14 molecules and to establish the complete basis set (CBS) limit for MP6 with an extrapolation method tha ..."
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Sixth order MøllerPlesset perturbation theory (MP6) in connection with correlation consistent basis sets ccpVDZ, ccpVTZ, and ccpVQZ was used to calculate accurate equilibrium geometries for 14 molecules and to establish the complete basis set (CBS) limit for MP6 with an extrapolation method
H.: 1996b, ‘Correlation Energy Estimators based on MøllerPlesset Perturbation Theory
 J. Mol. Struct. (Theochem
"... Some methods for the convergence acceleration of the MøllerPlesset perturbation series for the correlation energy are discussed. The orderbyorder summation is less effective than the Feenberg series. The latter is obtained by renormalizing the unperturbed Hamilton operator by a constant factor th ..."
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Some methods for the convergence acceleration of the MøllerPlesset perturbation series for the correlation energy are discussed. The orderbyorder summation is less effective than the Feenberg series. The latter is obtained by renormalizing the unperturbed Hamilton operator by a constant factor
Results 1  10
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129