期刊
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
卷 38, 期 14, 页码 2555-2567出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-4075/38/14/018
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Accurate second-order Moller-Plesset correlation energies are reported for the closed-shell atomic systems Zn2+ and Zn. We demonstrate that submillihartree accuracy can be obtained from explicitly correlated second-order Moller-Plesset perturbation theory (MP2-R12) by employing one-electron basis sets which consist of orbitals with angular momentum l <= 7. To obtain the same level of accuracy, much higher l-values are needed in calculations with standard orbital-product wavefunctions, also when radial and angular extrapolations are employed. Our MP2-R12 calculations were carried out not only in the conventional manner using four-index integrals, but also with a newly developed code that uses only three-index integrals by virtue of a resolution-of-identity (RI) approximation (RI-MP2-R12).
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