recp

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。

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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。

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For the structures of all the metal catons ( with the except Li+, Be2+) complexes, the relativistic effective core potentials ( RECP) LanL2DZ were used.

所有的金属离子配合物又采用相对论有效芯势（RECP）LanL2DZ基组（除Li~+、Be~（2+）外）做了对照计算；

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Density functional ( B3LYP/ SDD) method with Relativistic Effective Core Potential ( RECP) is used to optimize the molecular structures of PdO_2 and YO_2 in Gaussian 98 program.

在相对论有效原子实势（RECP）近似下，用密度泛函（B3LYP/SDD）方法计算得到了PdO2和YO2分子的结构参数和光谱性质。

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Methods The correlation between the relative energy complex parameter ( RECP) and postoperative corneal endothelium edema in 314 eyes that had undergone phacoemulsification was analyzed.

方法选取不同硬度白内障314眼，记录术中平均相对超声功率和平均超声乳化时间。对术中的相对能量复合参数（RECP）和术后角膜内皮水肿的发生率进行相关性研究。

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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。

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