The energy and analytic gradient are developed for FMO combined with the Hartree-Fock method augmented with three empirical corrections (HF-3c). The auxiliary basis set approach to FMO is extended to perform pair interaction energy decomposition analysis. The FMO accuracy is evaluated for several typical systems including 3 proteins. Pair interaction energies computed with different approaches in FMO are compared for a water cluster and protein-ligand complexes.

中文翻译：

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碎片分子轨道方法中的经验校正和对相互作用能

为FMO开发了能量和解析梯度，并结合了Hartree-Fock方法和三个经验校正（HF-3c）。扩展了FMO的辅助基础集方法，以执行对相互作用能量分解分析。对于包括3种蛋白质的几种典型系统，对FMO准确性进行了评估。比较了在FMO中使用不同方法计算出的配对相互作用能，以分析水簇和蛋白质-配体复合物。