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Recent experiments replacing oxygen atoms by sulfur in thymine have revealed that absorption and intersystem crossing properties of these derivatives are strongly dependent on the position and number of the substitutions, affecting their potential performance for photodynamical therapy. Using multireference quantum chemical methods (CASPT2 and DFT/MRCI), we(More)
A new versatile code based on Python scripts was developed to calculate spin-orbit coupling (SOC) elements between singlet and triplet states. The code, named PySOC, is interfaced to third-party quantum chemistry packages, such as Gaussian 09 and DFTB+. SOCs are evaluated using linear-response (LR) methods based on time-dependent density functional theory(More)