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Domain-Based Local Pair Natural Orbital Second-Order Møller-Plesset Perturbation Theory, and the Development of its Analytical Gradient
(2020-08-18)
Dynamic electron correlation methods are known to have a computational cost that scales with a high power of the system size: for example, O(N5) for second-order Møller-Plesset perturbation theory (MP2), and ......
Development of Efficient and Accurate Approximations to Single Reference Correlation Methods using Pair Natural Orbitals
(2012-09-14)
Computational chemistry greatly enhances the scientific analysis of experiments and can predict quantities that are experimentally not accessible. However, there is still no approximate method available that is both efficient ...
Efficient approximations for the ab initio calculation of nuclear magnetic resonance shielding tensors
(2022-02-02)
Nuclear magnetic resonance (NMR) spectroscopy is an essential analytic technique in chemical, pharmaceutical, and biomedical research and materials sciences. The information that NMR provides about the molecular structure ......