期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 107, 期 3, 页码 173-179出版社
SPRINGER-VERLAG
DOI: 10.1007/s00214-001-0318-6
关键词
neon atom; second-order energy; interelectronic coordinates; three-electron integrals; strong orthogonality
The second-order correlation energy of Moller-Plesset perturbation theory is computed for the neon atom using a wave function that depends explicitly on the interelectronic coordinates (MP2-R12). The resolution-of-identity (RI) approximation, which is invoked in the standard formulation of MP2-R12 theory, is largely avoided by rigorously computing the necessary three-electron integrals. The basis-set limit for the second-order correlation energy is reached to within 0.1 mE(h). A comparison with the conventional RI-based MP2-R12 method shows that only three-electron integrals over s and p orbitals need to be computed exactly, indicating that the RI approximation can be safely used for integrals involving orbitals of higher angular momentum.
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