By Raymond L. Bisplinghoff, Holt Ashley, Robert L.Halfman
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Extra info for Aeroelasticity
69 Almlof s direct SCF algorithm has been generalized by Taylor70 to treat MCSCF wave functions. With a parallel version of this algorithm, SCF and MCSCF calculations on molecules as large as RDX will be practical. It is important to bear in mind that for these methods to be widely applicable, we must be able to differentiate these energy expressions with respect to nuclear displacements. These derivatives allow equilibrium and transition state geometries to be rapidly located on the molecular PES and ultimately allow us to obtain the kinetic and thermodynamic quantities of interest.
Calculating the energy, is much higher than usually assumed. Therefore, the number of function evaluations must be kept to a minimum. , diagonalizing or inverting the force constant matrix, is trivial compared with the cost of one function evaluation. 50 The optimization of minimum energy structures through the methods mentioned herein is now fairly routine. Many thousands of optimum structures have been reported in the literature. The accuracy of the structural determinations depends on the electronic structure method and the quality of the basis set, but this dependence is well documented.
A block of integrals was computed in each CPU. Each group of integrals was then stored on a disk drive and later used to build a portion of the Fock matrix. This method also parallelizes the I/O in the SCF calculations. 69 Almlof s direct SCF algorithm has been generalized by Taylor70 to treat MCSCF wave functions. With a parallel version of this algorithm, SCF and MCSCF calculations on molecules as large as RDX will be practical. It is important to bear in mind that for these methods to be widely applicable, we must be able to differentiate these energy expressions with respect to nuclear displacements.
Aeroelasticity by Raymond L. Bisplinghoff, Holt Ashley, Robert L.Halfman