MP2/CBS atomic and molecular benchmarks for H through Ar

被引:19
作者
Barnes, Ericka C. [1 ]
Petersson, George A. [1 ]
机构
[1] Wesleyan Univ, Hall Atwater Labs Chem, Middletown, CT 06459 USA
基金
美国国家科学基金会;
关键词
approximation theory; extrapolation; perturbation theory; 2ND-ORDER CORRELATION ENERGIES; COUPLED-CLUSTER METHOD; GAUSSIAN-BASIS SETS; CORRELATED CALCULATIONS; CORRELATION CUSP; WAVE-FUNCTIONS; APPROXIMATION; ORBITALS; CARBON; OXYGEN;
D O I
10.1063/1.3317476
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We extrapolate to the MP2/CBS limit with a sequence of optimized n-tuple-zeta augmented polarized basis sets (n=4, 5, 6, and 7) for the entire set of 72 atoms, positive and negative atomic ions, homonuclear diatomic molecules, and hydrides representing the first two rows of the Periodic Table. The second-order correlation energies agree with accurate (+/- 0.01 mE(h)) numerical values (He, Be, Ne, Mg, Ar, Zn+2, and Kr) to within +/- 0.1%. These MP2/CBS limits of the 72 species can now be used as benchmarks to calibrate more approximate calculations using smaller basis sets.
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页数:9
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