Relativistic equation-of-motion coupled-cluster method for the ionization problem: Application to molecules

Abstract

We report the implementation of 4-component spinor relativistic equation-of-motion coupledcluster method within the single- and double- excitation approximation to calculate ionization potential (EOM-CCSD) of molecules. We have applied this method to calculate vertical ionization potentials of the molecules, XH(X=F, Cl, Br, I) along with Cl2 and Br2 in their closed-shell configuration. We have also presented intermediate results using 2-nd order many-body perturbation theory level in the EOM framework (EOM-MBPT(2)) to understand the role of electron correlation. All the calculated values are compared with the available experimental results. Our results are found to be in well agreement with the sophisticated experiments and relative deviation of less than 1% achieved for all the considered systems.

arXiv commentAccepted in Physical Review A

References in corpus (2)

• Relativistic Equation of Motion Coupled-Cluster Method: Application to the closed-shell atomic systems
• Relativistic equation-of-motion coupled-cluster method for the double ionization potentials of the closed-shell atoms

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• Relativistic equation-of-motion coupled-cluster method using open-shell reference wavefunction
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• Relativistic equation-of-motion coupled-cluster method for the electron attachment problem
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• A Relativistic Equation-of-motion Coupled-Cluster Investigation of the Trends of Single and Double Ionization Potentials in the He and Be Isoelectronic Systems
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