Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. III. Second‐order Mo/ller–Plesset (MP2‐R12) calculations on molecules of first row atoms
Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. III. Second‐order Mo/ller–Plesset (MP2‐R12) calculations on molecules of first row atoms
复制标题
波函数在电子间坐标中具有线性项，用于处理第一行原子分子的二阶 Mo/ller-Plesset (MP2-R12) 计算。
DOI：
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发表时间：
1991
期刊：
影响因子：
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通讯作者：
W. Kutzelnigg
中科院分区：
文献类型：
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作者：
V. Termath;W. Klopper;W. Kutzelnigg
在STO和GTO基组中，将本系列第一部分中所述的近似A和B中的MP2-R12方法应用于闭合壳层原子He，Be，Ne，Mg，Ar，Ca，Cu+，Zn 2+和Kr的基态。对于他，Be和Ne的分波增量的各种对记录和比较与他们的传统同行。证明了MP2-R12/B格式中（1+（1）/（2））−8的分波增量的快速收敛性。从MP2-R12计算中，可以比传统的分波展开更准确地估计MP2的确切能量。如果使用l≤5（在某些情况下l≤6）的STO基组，实际计算值通常与估计基组限值相差1%，而使用GTO基组和l≤3获得的误差通常为1%。
The MP2‐R12 method in approximations A and B as outlined in part I of this series is applied to the ground states of the closed‐shell atoms He, Be, Ne, Mg, Ar, Ca, Cu+, Zn2+, and Kr, in terms of both STO and GTO basis sets. For He, Be, and Ne the partial wave increments of the various pairs are documented and compared with their conventional counterparts. The fast convergence of the partial wave increments, that go as (l+ (1)/(2) )−8 in the MP2‐R12/B scheme, is demonstrated. From the MP2‐R12 calculations more accurate estimates of the exact MP2 energies are possible than from the conventional partial wave expansion. The actually calculated values differ generally by a fraction of a 1% from the estimated basis sets limits if STO basis sets with l≤5 (in some cases l≤6) are used, while errors of typically 1% are obtained with GTO basis sets and l≤3.