Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes
An assessment of several widely used exchange--correlation potentials in computing charge-transfer integrals is performed. In particular, we employ the recently proposed Coulomb-attenuated model which was proven by other authors to improve upon conventional functionals in the case of charge-transfer...
| Main Authors: | , , , , , |
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| Format: | Online |
| Language: | English |
| Published: |
Springer-Verlag
2010
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3168745/ |