虚轨道多体展开：一条通向全组态相互作用极限的可能途径
Virtual orbital many-body expansions: A possible route towards the full configuration interaction limit
摘要：
在这封信中，它演示了如何充分配置相互作用（FCI）的结果，在扩展的基础集可以得到子kJ/mol精度内分解的能量在多体膨胀的分子系统的虚轨道在手。FCI应用范围的这种扩展使其具有当前方法的两个独特特征，即总能量计算可以完全在大大减少的轨道子空间内进行，并且可以通过并行编程来进行。通过严格和有条理的筛选协议，并进一步帮助扩展点不同的Hartree-Fock解决方案，全电子的数值结果报告H $_2$ O的极化核心价基组范围从双$ζ$（10 $e$，28 $o$）到四重$ζ$（10 $e$，144 $o$）的质量。
英文摘要：
In the present letter, it is demonstrated how full configuration interaction (FCI) results in extended basis sets may be obtained to within sub-kJ/mol accuracy by decomposing the energy in terms of many-body expansions in the virtual orbitals of the molecular system at hand. This extension of the FCI application range lends itself to two unique features of the current approach, namely that the total energy calculation can be performed entirely within considerably reduced orbital subspaces and may be so by means of embarrassingly parallel programming. Facilitated by a rigorous and methodical screening protocol and further aided by expansion points different from the Hartree-Fock solution, all-electron numerical results are reported for H$_2$O in polarized core-valence basis sets ranging from double-$ζ$ (10 $e$, 28 $o$) to quadruple-$ζ$ (10 $e$, 144 $o$) quality.
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