Application of a spin-adapted coupled-cluster based linear response theory: Direct calculation of π -π* singlet and triplet excitation energies of conjugated systems |
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| Authors: | SSZ Aadnan S Bhattacharyya D Mukherjee |
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| Institution: | Department of Chemistry, University of Calcutta, Calcutta 700 009, India;Theory Group, Department of Physical Chemistry, Indian Association for the Cultivation of Science, Calcutta 700 032, India |
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| Abstract: | A procedure is tested for directly calculating exciation energies for spin-conserving and spin-forbidden transitions using a spin-adapted coupled-cluster based linear response theory. The excited states are generated from the ground state through an excitation operator S, a combination of various nh—np excitations of spin-rank zero and one for singlet and triplet excitations. |
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