화학공학소재연구정보센터
Chemical Physics Letters, Vol.438, No.1-3, 139-143, 2007
Hartree-Fock-limit energies and structures with a few dozen distributed Gaussians
Fully variational energies and structures are obtained for the few-electron prototypical atomic and molecular systems H-2(+), H-2, HHe+, H-3(+), Be, and LiH at the Hartree-Fock basis-set limit (HFL). The HFL computations are made possible by a global optimization technique employing analytic derivatives of the energy with respect to nuclear centers as well as to positions and exponents of Gaussian-type basis functions (GTF). The efficiency of the procedure presented means that the HFL structure and energy of few-electron systems can be obtained even with a few-dozen distributed s-type GTFs. (c) 2007 Elsevier B.V. All rights reserved.