Ab initio finite-field transition moment calculations

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作者：

Moscow State Univ, Moscow, Russia ^{[1
]}

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来源：

J Phys B At Mol Opt Phys | / 24卷 / 5275-5280期

关键词：

Computational methods - Correlation methods - Electron energy levels - Electron transitions - Mathematical models - Matrix algebra;

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摘要：

The finite-field perturbation theory is applied to the ab initio calculations of electronic transition dipole moments in molecules. The results are less sensitive to the level of electron correlation treatment than the directly computed electric dipole off-diagonal matrix elements. The finite-field approach can provide a substantial gain in accuracy when simple MCSCF electronic wavefunctions are used.

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