DSD/DOD-PBEP86-NL在计算非共价相互作用能量时的基组效应

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：outerwy

【摘要】

：

　　采用与非共价相互作用相关的S66[1]、S22B[2]和L7[3]数据库测试了双杂化密度泛函DSD/DOD-PBEP86-NL[4-7]的基组效应。计算结果表明,aug-cc-pVQZ、cc-pV5Z 和cc-pV6Z 基组

【作者】

：

于锋付玲晓杨郁

【机构】

：

西安工业大学理学院,西安市未央区学府中路2 号,710021

【出处】

：

第十三届全国量子化学会议

【发表日期】

：

2017年期

【关键词】

：

计算结果非共价相互作用能量基组杂化密度泛函数据库测试效应误差

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论文部分内容阅读

　　采用与非共价相互作用相关的S66[1]、S22B[2]和L7[3]数据库测试了双杂化密度泛函DSD/DOD-PBEP86-NL[4-7]的基组效应。计算结果表明,aug-cc-pVQZ、cc-pV5Z 和cc-pV6Z 基组[8-11]的误差非常小,它们的表现和def2-QZVP 基组[12]类似。

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DSD/DOD-PBEP86-NL在计算非共价相互作用能量时的基组效应

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