Comment on "Minimax approximation for the decomposition of energy denominators in Laplace-transformed Møller-Plesset perturbation theories" [J. Chem. Phys. 129, 044112 (2008)].
The recently proposed minimax quadrature for Laplace-transformed energy denominators in second order Møller-Plesset perturbation theory is compared to the conventionally used least-squares quadrature. Our test calculations show that the quality of the least-squares quadrature is not inferior compared to minimax. Its computational overhead (required to determine points and weights of the quadrature) is clearly insignificant relative to the subsequent MP2 calculation. For high accuracy and all-electron calculations (correlated core) good starting guesses for the roots are essential.
Kats
Danylo
D
Usvyat
Denis
D
Loibl
Stefan
S
Merz
Thomas
T
Schütz
Martin
M