0000000000645071
AUTHOR
Darragh P. O’neill
Complex regional pain syndrome: An optimistic perspective.
Complex regional pain syndrome (CRPS) presents with clinical symptoms that can no longer be explained by the initial trauma, including pain, sensory, motor, and trophic symptoms, and impairment of autonomic control of the limb. These symptoms spread distally and go beyond single nerve innervation territories. Typically, the symptoms change through the course of CRPS as a result of the varying pathophysiology. Diagnosis is made clinically after the rigorous elimination of other possible causes, and 3-phase bone scintigraphy can be a useful tool for confirming CRPS. In acute stages, inflammatory symptoms prevail and should be treated with anti-inflammatory agents (steroids), bisphosphonates, …
Calculation of frequency-dependent hyperpolarizabilities using general coupled-cluster models.
By exploiting the similarities between response theory and analytic derivative theory, we present a scheme for calculating frequency-dependent hyperpolarizabilities at the coupled-cluster level within the framework for analytic third derivatives. This has been implemented for arbitrary levels of coupled-cluster theory up to the full-configuration-interaction limit. An investigation of some small molecules shows that the inclusion of triple excitations is essential for an accurate description of hyperpolarizabilities.
Analytic evaluation of Raman intensities in coupled-cluster theory
We present the first implementation for the analytic calculation of polarizability derivatives using coupled-cluster theory. These derivatives are related to the intensity of bands seen in Raman spectroscopy, and are therefore important quantities that can also be measured experimentally. The required theory of analytic third derivatives is discussed and also connected to response theory to allow the calculation of frequency-dependent quantities. This work includes the use of a string-based general coupled-cluster/configuration-interaction program which makes the calculation of Raman intensities for arbitrary coupled-cluster or configuration-interaction methods up to the full configuration-…