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Computational study on the exchange-correlation function in density functional theory and optical nonlinearity of transition-metal complexes

Zhang Ming-Xin Wu Ke-Chen Liu Cai-Ping Wei Yong-Qin

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Computational study on the exchange-correlation function in density functional theory and optical nonlinearity of transition-metal complexes

Zhang Ming-Xin, Wu Ke-Chen, Liu Cai-Ping, Wei Yong-Qin
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  • Dipole moments, polarizabilities and first hyperpolarizabilities of a series of transition metal complexes have been studied by employing various exchange-correlated potentials within the density functional theory (DFT). Taking into consideration the basis set and frequency-dispersion effects, the efficiencies of these potentials have been calibrated by comparing with the ab initio results of MP2, HF and experimental measurements. The effect of different portion of exchanged-correlated functional of hybrid-DFT on dipole moment, polarizability and first hyperpolarizability has been discussed as well.
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  • Abstract views:  7605
  • PDF Downloads:  1096
  • Cited By: 0
Publishing process
  • Received Date:  15 July 2004
  • Accepted Date:  28 October 2004
  • Published Online:  05 February 2005

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