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Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation

✍ Scribed by Palummo, Maurizia; Hogan, Conor; Sottile, Francesco; Bagalá, Paolo; Rubio, Angel

Book ID: 118750525
Publisher: American Institute of Physics
Year: 2009
Tongue: English
Weight: 686 KB
Volume: 131
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.3204938

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## Abstract SAC (symmetry adapted cluster)/SAC‐CI and CASPT2 (multiconfigurational second‐order perturbation theory) electron excitation spectra of free‐base porphin and magnesium‐porphin were determined using basis set functions augmented by both the polarization and diffuse functions—6‐31+G(d). S