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- W2765833937 abstract "In this paper, we generalize our previous strategy for the elimination of the center-of-mass translational energy from the total kinetic energy expressed by explicitly correlated Gaussian basis functions in a framework that does not invoke the Born-Oppenheimer approximation. This approach make calculations possible in laboratory-fixed Cartesian coordinates in which the operators take a simple form. In comparison to earlier work [Mol. Phys. 111 (2013) 2086-2092], multi-channel (coordinate) optimization becomes now possible, which makes the variational non-linear optimization more efficient. We present numerical examples for the elimination of the center-of-mass kinetic energy for the ground state of para-H_2^+ and para-H_2. While these are nonrelativistic calculations, we (specifically) emphasize that the ideas are also applicable for the relativistic regime, for which an explicit separation of the center-of-mass motion from Dirac-type Hamiltonians would be troublesome." @default.
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- W2765833937 date "2017-10-16" @default.
- W2765833937 modified "2023-09-27" @default.
- W2765833937 title "Generalized constraints for the rigorous elimination of the global translation in explicitly correlated Gaussian functions" @default.
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