Analytically projected, rotationally symmetric, explicitly correlated Gaussian functions with one-axis-shifted centers
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2020-08
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Journal Article
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Abstract
An explicitly correlated functional form for expanding the wave function of an
N-particle system with arbitrary angular momentum and parity is presented. We develop the projection-based approach, numerically exploited in our previous work [J. Muolo, E. Mátyus, and M. Reiher, J. Chem. Phys. 149, 184105 (2018)], to explicitly correlated Gaussian functions with one-axis-shifted centers and derive the matrix elements for the Hamiltonian and the angular momentum operators by analytically solving the integral projection operator. Variational few-body calculations without assuming the Born-Oppenheimer approximation are presented for several rotationally excited states of three- and four-particle systems. We show how the formalism can be used as a unified framework for high-accuracy calculations of properties of small atoms and molecules. ©2020 American Physical Society
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102 (2)
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22803
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American Physical Society
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03736 - Reiher, Markus / Reiher, Markus