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- W2912151170 abstract "In equilibrium, coordinates of atoms in a molecule are expressed with respect to the origin situated at the center–of–mass of the molecule. In the quantum mechanical software MOLPRO, we have found that the center–of–mass of molecule does not coincide with the origin of the coordinate system. Rather it lies in a random manner. The problem becomes more severe when, for example, one wants to know the separation between two interacting particles in the scattering process. There appears need to make amendment in MOLPRO, so that the origin of coordinate system coincides with the center–of–mass of the molecule in equilibrium." @default.
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- W2912151170 date "2018-01-01" @default.
- W2912151170 modified "2023-09-24" @default.
- W2912151170 title "Some observations about MOLPRO" @default.
- W2912151170 doi "https://doi.org/10.15406/paij.2018.02.00100" @default.
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