一个简单的“范围扩展器”,用于MP2和耦合簇相关能的基集外推方法

Jan M. L. Martin
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引用次数: 14

摘要

我们讨论了各种基集外推公式之间的相互关系,并表明对于nZaPa和augg -cc- pvnz基集公式,当n=4—6时,它们的行为与Petersson (L+a)^{-3}公式非常相似,并具有特定于基集族和理论水平的移位。这在功能上等同于大l的Pansini-Varandas外推,这自然导致了将这些外推扩展到n=7或更高的简单方法。通过与{AV6、7Z基集对的新优化外推因子和文献中6、}7ZaPa{的值进行比较},验证了公式的有效性。对于L \geq 5, Schwenke和Varandas型的CCSD外推在功能上等价于E(L)=E_ \infty + a (L-0.30)^-{3},即E(\infty)=E(L)+[E(L)-E(L-1)]/([(L-0.30)/(L-1.30)]^3-1)。
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A simple ‘range extender’ for basis set extrapolation methods for MP2 and coupled cluster correlation energies
We discuss the interrelations between various basis set extrapolation formulas and show that for the nZaPa and aug-cc-pVnZ basis set formulas, for n=4--6 their behavior closely resembles the Petersson (L+a)^{-3} formula with a shift a specific to the basis set family and level of theory. This is functionally equivalent to the Pansini-Varandas extrapolation for large L. This naturally leads to a simple way to extend these extrapolations to n=7 and higher. The formula is validated by comparison with newly optimized extrapolation factors for the AV{6,7}Z basis set pairs and literature values for {6,7}ZaPa. For L\geq5, the CCSD extrapolations of both the Schwenke and Varandas type are functionally equivalent to E(L)=E_\infty+A.(L-0.30)^{-3}, i.e., E(\infty)=E(L)+[E(L)-E(L-1)]/([(L-0.30)/(L-1.30)]^3-1)
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