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Partitioned Rational Function Optimization

In the Partitioned Rational Function Optimization (P-RFO), two shift parameters are employed. [Pg.334]

Lowest Unoccupied Molecular Orbital (MRCI) methods, 122 Partitioned Rational Function Optimization Quadmpole moment, 236 ... [Pg.221]

A. Heyden, A. T. Bell, and F. J. Keil, Efficient methods for finding transition states in chemical reactions comparison of improved dimer method and partitioned rational function optimization method, Journal of Chemical Physics, vol. 123, p. 224101, 2005. [Pg.124]

CPR = conjugate peak refinement GDIIS = geometry direct inversion in the iterative subspace GE = gradient extremal LST = linear synchronous transit LTP = line then plane LUP = locally updated planes NR = Newton-Raph-son P-RFO = partitioned rational function optimization QA = quadratic approximation QST = quadratic synchronous transit SPW = self-penalty walk STQN = synchronous transit-guided quasi-Newton TRIM = trust radius image minimization TS = transition structure. [Pg.3114]

In the partitioned rational function optimization (P-RFO) the energy is approximated by a rational function instead of a second-order Taylor series ... [Pg.3119]

See other pages where Partitioned Rational Function Optimization is mentioned: [Pg.1086]    [Pg.235]    [Pg.42]    [Pg.1086]    [Pg.235]    [Pg.42]   
See also in sourсe #XX -- [ Pg.404 ]

See also in sourсe #XX -- [ Pg.5 , Pg.3119 ]



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Optimization functional

Partitioned Rational Function Optimization P-RFO)

Partitioned rational-function optimizer

Partitioned rational-function optimizer

Partitioned rational-function optimizer P-RFO)

Partitioning partition functions

Rational

Rational Function Optimization

Rational functions

Rationalism

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