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Updated: Jun 21, 2026
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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First- and second-order electrical properties computed at the FSMRCCSD level for excited states of closed-shell
Arijit Bag1, Prashant Uday Manohar, Nayana Vaval
1Physical Chemistry Division, National Chemical Laboratory, Pune 411008, India.
Abstract:
Fock space multireference coupled-cluster (FSMRCC) method emerged as an efficient tool to describe the electronic structure of nearly degenerate cases. Development of linear response has been one of the challenging problems in FSMRCC due to the multiple-root nature of the effective Hamiltonian. A response from any of the roots would span the space for getting the properties. Hence, all roots perturbed by the external field would proliferate the excited states. We recently developed the FSMRCC method for the efficient evaluation of analytic response properties using a constrained variation approach. In this paper, we present analytic dipole moments and polarizabilities of H(2)O, O(3), and CH(+) molecules in low-lying excited states along with brief discussion of singlet triplet decoupling of (1,1) sector of FSMRCC resulting from spin adaptation.
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