<br/>Two-photon absorption (TPA) spectroscopy finds important applications in photodynamic therapy, high-resolution imaging, optical storage, fabrication of nanomachines, and more. It also enables fundamental investigations of molecular structure complementing one-photon absorption spectroscopy. The interpretation of TPA spectra as well as design of novel chromophores with enhanced TPA cross sections depend crucially on our ability to model TPA spectra computationally by predictive theoretical methods.  The equation-of-motion coupled cluster (EOM-CC) methods provide a computationally efficient treatment of the various electronic states and electronic properties for many types of systems. We will  discuss the formalism for TPA cross sections within EOM-CCSD framework,  present implementation details, and illustrate the performance of the new code with examples.<br/>

Calculation of two-photon absorption cross-sections within EOM-EE-CCSD formalism: Theory and examples

249th National Meeting (2015)

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