An optimized quadrature scheme for matrix elements over the eigenfunctions of general anharmonic potentials
作者： David W. Schwenke , Donald G. Truhlar
DOI: 10.1016/0010-4655(84)90159-0
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摘要: Abstract We propose a new method for choosing weights and quadrature nodes the numerical integration of matrix elements over vibrational eigenfunctios. Our is tested against existing schemes two systems (I2 HF) found to be computationally superior.
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