Background: Cardiovascular disease (CVD) is the leading cause of death in Western civilizations. The type of fatty acid which makes up the diet is related to the cardiovascular morbimortality and the formation of atheromas. Populations with high consumption of oils and fats have a higher number of deaths from CVD.
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January 2021
Accurate calculation of molecular polarizabilities and Raman intensities required high-level correlated wave functions (CCSD) and large basis set with the inclusion of electronic correlation within experimental precision. These requirements, in terms of time and computation, are economically costly. Polarized Gaussian basis sets adapted to effective core potentials (ECPs) for the static and frequency dependent Raman intensities is presented.
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