Krishnan R and Pople J A 1978 Approximate fourth-order perturbation theory of the electron correlation energy Int. J. Quantum Chem. 14 91-100... [Pg.2197]

second-order, except for Stbrmer-Cowell/Numerov, which is fourth-order accurate. [Pg.242]

Following the procedure defined by (23) the fourth order SISM for MD simulations written explicitly can be found In ref. [22]. In the fourth order SISM additional steps in the algorithm occur due to additional force evaluations. [Pg.341]

Note that there are also variations in total energy which might be due to the so called step size resonance [26, 27]. Shown are also results for fourth order algorithm which gives qualitatively the same results as the second order SISM. This show that the step size resonances are not due to the low order integration method but rather to the symplectic methods [28]. [Pg.345]

Symplectic Integration. Phys. D 43 (1990) 105-117... [Pg.347]

These integrals will he non-zero only for double excitations, according to the Brillouin theorem. Third- and fourth-order Moller-Plesset calculations (MP3 and MP4) are also... [Pg.135]

Correlation can be added as a perturbation from the Hartree-Fock wave function. This is called Moller-Plesset perturbation theory. In mapping the HF wave function onto a perturbation theory formulation, HF becomes a hrst-order perturbation. Thus, a minimal amount of correlation is added by using the second-order MP2 method. Third-order (MP3) and fourth-order (MP4) calculations are also common. The accuracy of an MP4 calculation is roughly equivalent to the accuracy of a CISD calculation. MP5 and higher calculations are seldom done due to the high computational cost (A time complexity or worse). [Pg.22]

The vertical displacements w are described by the fourth order differential equation according to the equilibrium and the constitutive laws. The following relations for w,... [Pg.17]

A popular fourth-order Runge-Kutta method is the Runge-Kutta-Feldberg formulas (Ref. Ill), which have the property that the method is fourth-order but achieves fifth-order accuracy. The popular integration package RKF45 is based on this method. [Pg.473]

Starting with an initial value of and knowing c t), Eq. (8-4) can be solved for c t + At). Once c t + At) is known, the solution process can be repeated to calciilate c t + 2At), and so on. This approach is called the Euler integration method while it is simple, it is not necessarily the best approach to numerically integrating nonlinear differential equations. To achieve accurate solutions with an Eiiler approach, one often needs to take small steps in time. At. A number of more sophisticated approaches are available that allow much larger step sizes to be taken but require additional calculations. One widely used approach is the fourth-order Bunge Kutta method, which involves the following calculations ... [Pg.720]

More terms of the series are usually not justifiable because the higher moments cannot be evaluated with sufficient accuracy from e)meri-mental data. A comparison of the fourth-order GC with other distributions is shown in Fig. 23-12, along with calculated segregated conversions of a first-order reaction. In this case, the GC is the best fit to the original. At large variances the finite value of the ordinate at... [Pg.2086]

Here c[-], which will be called the elastic modulus tensor, is a fourth-order linear mapping of its second-order tensor argument, while b[-], which will be called the inelastic modulus tensor, is a linear mapping of k whose form will depend on the specific properties assigned to k. They depend, in general, on and k. For example, if k consists of a single second-order tensor, then in component form... [Pg.123]

Here g [ ] may be called the elastic compliance tensor, andl [-]maybe called the inelastic compliance tensor. Note that g is a fourth-order tensor which shares the symmetries of t. Again, (5.16) may be written as... [Pg.126]

These equations form a fourth-order system of differential equations which cannot be solved analytically in almost all interesting nonseparable cases. Further, according to these equations, the particle slides from the hump of the upside-down potential — V(Q) (see fig. 24), and, unless the initial conditions are specially chosen, it exercises an infinite aperiodic motion. In other words, the instanton trajectory with the required periodic boundary conditions,... [Pg.60]

Combined reciprocal power and exponential Combined linear and exponential Cubic polynomial Fourth order polynomial Fifth order polynomial... [Pg.42]

In the probabilistic design calculations, the value of Kt would be determined from the empirical models related to the nominal part dimensions, including the dimensional variation estimates from equations 4.19 or 4.20. Norton (1996) models Kt using power laws for many standard cases. Young (1989) uses fourth order polynomials. In either case, it is a relatively straightforward task to include Kt in the probabilistic model by determining the standard deviation through the variance equation. [Pg.166]

Among the most widely used ab initio methods are those referred to as Gl" and 02." These methods incorporate large basis sets including d and / orbitals, called 6-311. The calculations also have extensive configuration interaction terms at the Moller-Plesset fourth order (MP4) and fiirther terms referred to as quadratic configuration interaction (QCISD). ° Finally, there are systematically applied correction terms calibrated by exact energies from small molecules. [Pg.26]

Therefore, the slope of the linear plot Cg versus gives the ratio kj/kj. Knowing kj -i- kj and kj/kj, the values of kj and kj ean be determined as shown in Figure 3-10. Coneentration profiles of eom-ponents A, B, and C in a bateh system using the differential Equations 3-95, 3-96, 3-97 and the Runge-Kutta fourth order numerieal method for the ease when Cgg =Cco = 0 nd kj > kj are reviewed in Chapter 5. [Pg.135]

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