Applications of linear response theories to compute the low-lying potential energy surfaces: state-specific MRCEPA-based approach
Author:
Publisher
IOP Publishing
Subject
Condensed Matter Physics,Atomic and Molecular Physics, and Optics
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4. Effect of three-body transformed Hamiltonian ( $$\tilde{H} _3 $$ H ~ 3 ) using full connected triple excitation coupled cluster operators on valence ionisation potentials of $$\hbox {Cl}_{2}$$ Cl 2 and $$\hbox {F}_{2}$$ F 2 computed via EIP-VUMRCCSD $$\uptau $$ τ scheme;Pramana;2018-02-13
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