The calculation of charge distribution in iron porphyrins
Iron porphyrins play an important role in organism. People are familiar with iron porphyrins including hemoglobin of transferring oxygen, cytochrome C and cytochrom P-450. Since molecular charge distribution is closely related to molecular properties, it is important to calculate charge distribution of iron porphyrin compound. Conventional ab initio methods are hard to apply to the large molecular systems, so de...