Analytic Energy Gradients and Hessians of Exact Two-Component Relativistic Methods: Efficient Implementation and Extensive Applications

The algebraic exact two-component (X2C) relativistic Hamiltonian can be viewed as a matrix functional of the decoupling (X) and renormalization (R) matrices. It is precisely their responses to external perturbations that render X2C-based response theories different in form from the nonrelativistic c...

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Veröffentlicht in:	Journal of chemical theory and computation 2020-03, Vol.16 (3), p.1541-1554
Hauptverfasser:	Zou, Wenli, Guo, Guina, Suo, Bingbing, Liu, Wenjian
Format:	Artikel
Sprache:	eng
Schlagworte:	Approximation Decoupling Energy gradient Energy storage Mathematical analysis Relativistic effects
Online-Zugang:	Volltext
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