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首页> 外文期刊>The Journal of Chemical Physics >Correlated and gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach
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Correlated and gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach

机译：使用电流密度法原点的连续变换来进行核磁屏蔽常数的相关和规范不变计算

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摘要

We report for the first time an extended series of correlated origin independent calculations of nuclear magnetic shielding tensors using the appraoch of continuous transformation of the origin of the current density to annihilate its diamagnetic contribution. A systematic study was undertaken to develop optimal basis sets for H,C,N,O,F correlated nuclear magnetic shieldings,looking for the best compromise between accuracy and size. Beyond Hartree-Fockcalculations were carried out at two levels of accuracy,the multiconfigurational self-consistent field based on the complete active space scheme,and the second-order polarization propagator approximation (SOPPA). In adidtion we present the first shielding calculations employing the second-order polarization propagator approximation with coupled cluster singles and doubles amplitudes SOPPA (CCSD).
机译：我们首次报告了一系列连续的相关的核磁屏蔽张量的独立于原点的计算，使用了不断变换电流密度的原点来消除其反磁贡献的方法。进行了系统的研究，以开发H，C，N，O，F相关核磁屏蔽的最佳基础集，以寻求在精度和尺寸之间的最佳折衷方案。除了Hartree-Fock计算之外，还进行了两个精度级别的计算，一个是基于完整有源空间方案的多配置自洽场，另一个是二阶偏振传播器逼近（SOPPA）。在辅助过程中，我们介绍了采用二阶偏振传播器近似和耦合的单振幅和双振幅SOPPA（CCSD）进行的第一次屏蔽计算。

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