Abstract
The multireference state specific coupled cluster theory with a complete active space reference (CASCCSD) is described and its application to calculate electronic ground states is discussed. The working algorithm for the CASCCSD method was derived with a computer-based automated approach that generates the coupled-cluster diagrams and the corresponding amplitude equations. The method has been used to calculate the potential energy curves, spectroscopic parameters and vibrational levels of diatomic molecules. The test calculations have demonstrated high efficiency of the approach in comparison with other accurate approaches and in comparison with experimental data.
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