We present a Lagrangian correction for the energy change upon releasing constraints imposed on coupled cluster amplitudes. We demonstrate that our correction (i) eliminates the systematic basis set error of the posthoc F12 treatment in orbital optimized methods and (ii) can be used to relax the F12 amplitudes and significantly reduce the sensitivity of the core–valence correlation energies to the exponent of the correlation factor, while retaining the low cost of the fixed amplitude approach.

中文翻译：

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放宽约束振幅：改进的F12处理轨道优化和核价相关能量

我们提出了对释放耦合簇振幅施加的约束后的能量变化的拉格朗日校正。我们证明，我们的校正（i）消除了轨道优化方法中事后F12处理的系统基础集误差，并且（ii）可用于放宽F12振幅，并显着降低核心-价相关能量对指数的敏感性相关系数，同时保持固定幅度方法的低成本。