One-centre Gaussian linear pseudostate evaluation of polarizabilities and dispersion coefficients for ground-state H atoms is seen to converge rapidly to accurate results which sensibly improve the corresponding optimized non-linear pseudostate calculations. The residual error is inherent to the GTO approximation of the unperturbed wavefunction. © 1991.
One-centre gaussian linear pseudostate evaluation of dispersion coefficients between ground-state H-atoms
OTTONELLI, MASSIMO;
1991-01-01
Abstract
One-centre Gaussian linear pseudostate evaluation of polarizabilities and dispersion coefficients for ground-state H atoms is seen to converge rapidly to accurate results which sensibly improve the corresponding optimized non-linear pseudostate calculations. The residual error is inherent to the GTO approximation of the unperturbed wavefunction. © 1991.
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