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Ab initio SCF studies of basis set effects in free base porphin

✍ Scribed by Abhik Ghosh; Jan Almlöf; Paul G. Gassman

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
485 KB
Volume
186
Category
Article
ISSN
0009-2614

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✦ Synopsis

The free base porphin molecule has been studied with ab initio SCF calculations, using basis sels ranging in size from minimal to triple-c with double polarization (TZZP). For the purpose of analyzing core level XPS binding energies, a double-c basis set is converged to about 0.1 eV. In contrast, minimal basis sets lead to errors in the core ionization energies of more than 1 eV.

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