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Perturbational method

In eontrast to variational methods, perturbation theory and eoupled-eluster methods aehieve their energies from a transition formula < H P > rather than from an expeetation value... [Pg.489]

These data are ideal tests for renormalized ab initio methods. Perturbative propagator methods have yielded poor agreement with experiment for F and OH [40]. For example, OVGF predictions for F and OH with a polarized, triple C basis augmented with diffuse functions are 5.00 and 2.86 eV, respectively. [Pg.46]

By recognizing this variahon in Equahon 4.1.1, can be perturbed by var3ung either nitrogen dilution level or preheat temperature and, it is of interest to compare the deduced values of using the two different methods. It must be noted that the former method perturbs the reactant concentrations by keeping as constant, while... [Pg.42]

Bottoni A. Theoretical study of the hydrogen and chlorine abstraction from chloromethanes by silyl and trichlorosilyl radicals a comparison between the Hartree-Fock method, perturbation theory, and density functional theory. J Phys Chem A 1998 102(49) 10142-10150. [Pg.130]

Several methods, perturbative and nonperturbative, have been proposed to account for the introduction of He ph in the adiabatic solution of He + Hv [Eq. (2)]. The interesting physics of e-mv coupling is associated with the linear term, which is able to mix ground and excited states, giving rise to peculiar vibronic phenomena in the IR spectra. [Pg.245]

Method Perturbation theory Gauge factors Problems... [Pg.246]

We now discuss the second major quantum-mechanical approximation method, perturbation theory. [Pg.245]

Linear Variational Parameters or the Ritz Method Perturbational Method... [Pg.231]

Good and Bad News About the Supermolecular Method Perturbational Approach (A)... [Pg.794]

Most properties represent the response of the system to a perturbation. The effect can be calculated by derivative methods, perturbation theory, or propagator methods. For example the wave function, F, is changed by an electric field which enters the Hamiltonian as part of the potential energy term. The energy in the presence of an electric field F, (F), can be written as a Taylor expansion ... [Pg.56]

Good and bad news about the supermolecular method Perturbational approach... [Pg.681]

It was shown that the three methods - multistep method, perturbation expansion and diagonalization of the Floquet matrix - are numerically equivalent in treating the time evolution of spin systems, though not equally efficient for the different cases. By treating the sample spinning in terms of an angular momentum operator, a physical interpretation of the Floquet description of MAS experiments in solids was presented by Boender et al The sample rotation was treated as a continuous irradiation on the spin system by the phonons from the RF field accordingly, the Floquet Hamiltonian consisted of the spin-phonon interaction. [Pg.62]

For the calculation of the correlation energy per unit cell in the ground state of a polymer (either conductor or an insulator) one can use any size-consistent method (perturbation theory /18/, coupled cluster expansion /19/, electron pair theories /20/, etc.). In the case of insulators one can Fourier transform the delocalized Bloch orbitals into site semilocalized Wannier functions (WF-s) and perform the excitations between Wannier functions belonging to near lying sites /4/. (For the generation of optimally localized Wannier functions see /21/.) This procedure is, however,... [Pg.343]


See other pages where Perturbational method is mentioned: [Pg.51]    [Pg.42]    [Pg.354]    [Pg.253]    [Pg.548]    [Pg.62]    [Pg.354]    [Pg.74]    [Pg.355]    [Pg.25]    [Pg.141]    [Pg.699]    [Pg.705]    [Pg.196]    [Pg.95]    [Pg.430]    [Pg.51]    [Pg.19]    [Pg.1033]    [Pg.418]    [Pg.1033]    [Pg.59]    [Pg.321]    [Pg.906]    [Pg.88]    [Pg.1631]    [Pg.101]    [Pg.732]   
See also in sourсe #XX -- [ Pg.203 ]




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Approximations perturbation method

Asymptotic methods domain perturbation method

Bimolecular reactions perturbation methods

Brillouin-Wigner perturbation theory many-body method equations

Chemical relaxation methods step perturbation

Comparison of the Variation and Perturbation Methods

Computational chemistry Mpller-Plesset perturbation method

Computational singular perturbation method

Computational studies free energy perturbation methods

Conformation sampling minimum perturbation method

Coupled cluster method perturbation expansion

Coupled perturbed Hartree-Fock GIAO method

Coupled perturbed-Kohn Sham method

Coupled-perturbed self-consistent field methods

Deuterium isotopic perturbation method

E Flow in a Wavy-Wall Channel - Domain Perturbation Method

Electron correlation methods Mpller-Plesset perturbation theory

Electronic structure methods Moller-Plesset perturbation

Fragmentation approach perturbation method

Free Energy Perturbation Methods with Quantum Energies

Free Energy Perturbation methods

Free energy methods thermodynamic perturbation

Free energy perturbation and thermodynamic integration methods

General perturbation method

Generalized perturbation method

Hamiltonian operator perturbation method

Hartree-Fock finite perturbation method

Hartree-Fock method perturbation theory based

Helium atom perturbation method application

Helium atom, perturbation method

Hydration thermodynamic perturbation method

Infinite-order perturbation method

Isotopic perturbation method temperature dependence

Isotopic perturbation, method

Iteration-perturbation method

MCSCF method coupled perturbed

Magnetic field perturbation method

Many-body perturbation method

Many-body perturbation theory coupled cluster methods

Many-body perturbation theory size-consistent methods

Many-body perturbation theory, relativistic methods

Matrix diagonalization perturbation method

Method perturbation, Brillouin-Wigner

Method perturbation, Rayleigh-Schrodinger

Methods coupled MCSCF-perturbation

Methods of Moller-Plesset Perturbation Theory

Minimum perturbation method

Molecular orbital method and sum-over-states perturbation theory

Molecular orbital methods perturbation theory

Molecular potential perturbational method

Molecular properties perturbation methods

Moller-Plesset perturbation method

Moller-Plesset perturbation theory method

Mpller-Plesset perturbation method

Multireference perturbation methods

Multistate perturbative methods

Partitioning and perturbation methods

Perturbation at an Atom in the Simple Hiickel MO Method

Perturbation by Paramagnetic Species, the Oxygen Pressure Method

Perturbation collocation method

Perturbation method

Perturbation method

Perturbation method alternant hydrocarbons

Perturbation method helium ground state application

Perturbation method qualitative applications

Perturbation method three-orbital systems

Perturbation method, in quantum

Perturbation method, in quantum mechanics

Perturbation methods Schrodinger equation

Perturbation methods degenerate case

Perturbation methods for computing

Perturbation methods linear response

Perturbation methods regular

Perturbation methods singular

Perturbation methods, solvation

Perturbation molecular orbital method

Perturbation theory Perturbative methods

Perturbation theory integral equation methods

Perturbation theory method

Perturbation theory optimization methods

Perturbation theory related to variation method

Perturbation theory semiclassical method

Perturbation theory, general methods

Perturbation theory, general methods for two-group model

Perturbational Molecular Orbital (PMO) Method

Perturbational configuration interaction method

Perturbational molecular orbital method

Perturbative methods

Perturbative methods

Perturbed matrix method

Perturbed matrix method basic derivations

Perturbed matrix method surfaces

Perturbed stationary state method

Potential energy surfaces, calculation perturbation methods

Quantum mechanical perturbation method

Rayleigh-Schrodinger perturbation theory method

Reductive Perturbation Method

Schrodinger equation perturbational methods

Single Perturbation Methods

Single-reference perturbative methods

Small amplitude perturbations and impedance methods

Solvation Energies by Free-Energy Perturbation Methods

Symmetry-adapted perturbation theory method

The Perturbation Method

The Scope and Methods oF Perturbation Theory

The magnetic field perturbation method (MFP)

Thermodynamic cycle perturbation method

Thermodynamic integration methods perturbation

Thermodynamic perturbation method

Time-Dependent Perturbation Theory The Sum over States Method

Transition metal complexes perturbation methods

Variation-perturbation method

Vibrational methods perturbation theory

Wavefunction perturbation methods

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