recp的用法

All the nonmetal elements in the RECP calculations were described by the corresponding basis sets in the all-electron calculations.

在RECP计算中所有非金属元素一律采用全电子6-311＋G（d，p）或6-311G（d）基组。在HF构型基础上用MP2计算了单点能。

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

方法采用数用相对论有效原子实势（RECP）和密度泛函（B3LYP）方法。

An ab initio calculation was performed on the study of electronic states of MoCl_2~ ( 2+) and MoCl_4 using relativistic effective core potential ( RECP) for molybdenum, and non-relativistic ECP for chlorine.

应用相对论等效实势（ECP）从头计算方法（HF+CI）研究了钼原子簇碎片MoCl2~（2+）和MoCl4的电子结构及其反应活性。