...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Physica, A. Statistical mechanics and its applications >Calculation of DFT molecular properties using the q-Integral method
【24h】

Calculation of DFT molecular properties using the q-Integral method

机译：使用q积分方法计算DFT分子性质

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

In this paper the accuracy of the q-Integral method is evaluated in several molecular properties of the H_2 system using the Density Functional Theory (DFT). The q-Integral method is an alternative approach to evaluate two-electron integrals where the CPU time is substantially less than usual. For this purpose, we evaluated potential energy curves, rovibrational spectroscopy constants, rovibrational spectra, interatomic equilibrium distance and longitudinal static hyper (polarizability). All calculations were carried out through the STO-3G, STO-6G and double-ξ (DZV) atomic basis set. The results, using DFT methodology, are in good agreement with those obtained through the usual procedure of calculating the two-electron integrals, and show some of the same tendency as the previous results using HF, MP2 and Coupled Cluster methods. All calculations were performed in the general ab initio quantum chemistry package GAMESS, where we implemented the q-Integral method in the source code.
机译：在本文中，使用密度泛函理论（DFT）在H_2系统的几个分子性质中评估了q积分方法的准确性。 q-积分方法是在CPU时间大大少于通常时间的情况下评估两电子积分的另一种方法。为此，我们评估了势能曲线，振动光谱常数，振动光谱，原子间平衡距离和纵向静态超（极化率）。所有计算都是通过STO-3G，STO-6G和双ξ（DZV）原子基础集进行的。使用DFT方法的结果与通过计算双电子积分的常规方法获得的结果非常吻合，并且显示出与以前使用HF，MP2和耦合簇方法得出的结果相同的趋势。所有计算均在常规的从头量子化学软件包GAMESS中进行，我们在源代码中实现了q-Integral方法。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号