Coupled Cluster Response Theory
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1. Desenvolvimento de metodologias para o estudo do efeito Raman normal e ressonante utilizando modelos Ab initio dependentes do tempo / Development of methodologies for the study of normal and resonance Raman effect using Ab initio time-dependent models
In this work new methodologies for the calculation of absolute vibrational Raman intensities of gaseous systems are presented. In order to reduce the computational requirements in these calculations two families of compact basis functions were generated from the effective core potential valence basis sets SBKJC and Stuttgart-Cologne through the Sadlej s elec
Publicado em: 2009