Some of our recent work on the development and application of ab initio methodologies for the accurate determination of molecular properties will be discussed, with emphasis in particular on coupled cluster damped response theory [1,2,3] and its application to the computational simulation of x-ray absorption spectra [1,2,3,4]. References [1] Sonia Coriani, Thomas Fransson, Ove Christiansen and Patrick Norman, Phys. Rev. A 85, 022507 (2012) [2] Sonia Coriani, Ove Christiansen, Thomas Fransson and Patrick Norman, J. Chem. Theory Comp. 8, 1616-1628, (2012) [3] Joanna Kauczor, Patrick Norman and Sonia Coriani, in preparation [4] Thomas Fransson, Sonia Coriani, Ove Christiansen and Patrick Norman, submitted to J. Chem. Phys. (2012)
RELIABLE MODELING OF LIGHT-MATTER INTERACTIONS: CHALLENGING SPECTROSCOPIC PHENOMENA AND EXOTIC MOLECULAR PROPERTIES
CORIANI, Sonia
2012-01-01
Abstract
Some of our recent work on the development and application of ab initio methodologies for the accurate determination of molecular properties will be discussed, with emphasis in particular on coupled cluster damped response theory [1,2,3] and its application to the computational simulation of x-ray absorption spectra [1,2,3,4]. References [1] Sonia Coriani, Thomas Fransson, Ove Christiansen and Patrick Norman, Phys. Rev. A 85, 022507 (2012) [2] Sonia Coriani, Ove Christiansen, Thomas Fransson and Patrick Norman, J. Chem. Theory Comp. 8, 1616-1628, (2012) [3] Joanna Kauczor, Patrick Norman and Sonia Coriani, in preparation [4] Thomas Fransson, Sonia Coriani, Ove Christiansen and Patrick Norman, submitted to J. Chem. Phys. (2012)Pubblicazioni consigliate
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