对适用于含重元素体系的高精度相对论密度泛函计算方法作简要的评述。

The relativistic density functional computational methods applicable to the calculation of systems containing heavy elements with high accuracy are simply reviewed.

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方法采用数用相对论有效原子实势（RECP）和密度泛函（B3LYP）方法。

Methods Density functional (B3LYP) method with Relativistic Effective Core Potential (RECP) has been used to optimize the structures of PdH and PdH_2 molecules.

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方法采用数用相对论有效原子实势（RECP）和密度泛函（B3LYP）方法。

Methods Density functional (B3LYP) method with Relativistic Effective Core Potential (RECP) has been used to optimize the structures of PdH and PdH_2 molecules.

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