RCCPAC: A parallel relativistic coupled-cluster program for closed-shell and one-valence atoms and ions in FORTRAN

Abstract

We report the development of a parallel FORTRAN code, RCCPAC, to solve the relativistic coupled-cluster equations for closed-shell and one-valence atoms and ions. The parallelization is implemented through the use of message passing interface, which is suitable for distributed memory computers. The coupled-cluster equations are defined in terms of the reduced matrix elements, and solved iteratively using Jacobi method. The ground and excited states coupled-cluster wave functions obtained from the code could be used to compute different properties of closed-shell and one-valence atom or ion. As an example we compute the ground state correlation energy, attachment energies, $E$1 reduced matrix elements and hyperfine structure constants.

Modified the affiliation for one of the authors. The code may be obtained by clicking on the "other formats" in the paper download page. in Computer Physics Comm. (2016)

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Cited by in corpus (3)

• RCC calculation of electric dipole polarizability and correlation energy of Cn, Nh${}^{+}$ and Og: Correlation effects from lighter to superheavy elements
• Fock-space relativistic coupled-cluster calculation of hyperfine induced ${}^1{\mathbf{S}}_0\to {}^3{\mathbf{P}}_0^{\mathbf{o}}$ clock transition in Al${}^{+}$
• Fock-space perturbed relativistic coupled-cluster theory for electric dipole polarizability of one-valence atomic systems: Application to Al and In