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Showing 1 to 7 of 7 for “"Moller-Plesset"”.
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Large-Scale Applications of Multi-Reference Methods in Chemistry and Development of a Multi-Reference Moller-Plesset Perturbation Theory Program
… second part, algorithms for a multi-reference Moller-Plesset perturbation theory (MR-MP2) program, designed to perform large-scale computations, were developed and implemented. The MR-MP2 approach represents the most cost-effective multireference ansatz and requires an efficient evaluation of …
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Thermal rearrangements of linear carbon chains: Theoretical and experimental studies
… Density functional (B3LYP/6-311+G(2d,p)), and Moller-Plesset, theory calculations support the possible formation of trialene.</p><p>Long-range carbon topomerization in butatrienes has been investigated as well. Density functional and Moller-Plesset theory calculations predict a low-energy …
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Entwicklung einer Einbettungstheorie zur Berechnung von energetischen Eigenschaften von Adsorbaten auf Metalloberflächen
… CO Moleküls von E=-1.63eV bei Verwendung der Moller-Plesset Störungstheorie sehr gut mit dem experimentellen Ergebnis von E=-1.54eV überein.
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Mechanistic studies in carbene and polyurethane chemistry
… of theory (HF/3-21G and HF/6-31G*) and at the Moller-Plesset level of theory (MP2/6-31G). Through the Hartree-Fock and Moller-Plesset levels of theory, we have determined that there is one lowest energy pathway for the interconversion of axial-methylcyclohexane to equatorial-methylcyclohexane. …
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Modeling of gas hydrates from first principles
… to be treated accurately by the second-order Moller-Plesset method (MP2). However, a large basis set, cc-pVQZ, was found to be necessary in order to compute the binding energies to within 0.1 kcal/mol of the basis set limit. In order to sample accurately the PES, the H2O-CH4 energy of …
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Experiment, thermodynamic properties and modeling on combustion of methyl tert-butyl ether : isobutane and isobutene and thermodynamic properties of chloro alkanes and alkenes
… parameters are determined by ah initio Moller-Plesset (MP2(full)/6-31g(d)), complete basis set model chemistry (CBS-4 and CBS-q with MP2(full)/6-31g(d) and B3LYP/6-31g(d) optimized geometries), density functional (B3LYP/631g(d)), semi-empirical MOPAC (PM3) molecular orbital calculations, …
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Vibrational many-body methods for molecules and extended systems
… field (VSCF), vibrational M\o ller--Plesset perturbation (VMP), and vibrational coupled-cluster (VCC) methods on the basis of a QFF in normal coordinates. We have identified algebraically and eliminated several terms in the formalisms of VSCF that have nonphysical size dependence, …