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Two determinant distinguishable cluster
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DOI：10.1063/5.0199274.png)
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Abstract
En 中文
A two reference determinant version of the distinguishable cluster with singles and doubles (DCSD) has been developed. We have implemented the two determinant distinguishable cluster (2D-DCSD) and the corresponding traditional 2D-CCSD method in a new open-source package written in Julia called ElemCo.jl. The methods were benchmarked on singlet and triplet excited states of valence and Rydberg character, as well as for singlet-triplet gaps of diradicals. It is demonstrated that the distinguishable cluster approximation improves the accuracy of 2D-CCSD.
Keywords:
MULTIREFERENCE COUPLED-CLUSTER
BATH CONFIGURATION-INTERACTION
QUADRUPLY EXCITED CLUSTERS
EXCITATION-ENERGIES
MULTIPLE SOLUTIONS
ELECTRONIC STATES
BASIS-SETS
SINGLE
TRIPLET
CHEMISTRY