Benchmarking electronic structure methods for the cobalt porphyrin

Vol 2, 2023 - 163265
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Abstract

Electronic structure of porphyrins presents very interesting properties for photochemistry applications. Thus, calculations on the absorption spectrum of cobalt(II) porphyrin, using several density functionals (DFT) and multireference n-electron valence perturbation (NEVPT) theories were performed.

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Institutions
  • 1 Universidade Federal do ABC
Track
  • Electronic Structure
Keywords
Benchmarking; Electronic Structure; Excited-states; TDDFT