title: Four-component relativistic calculations in solution with the polarizable continuum model of solvation: theory, implementation, and application to the group 16 dihydrides H2X (X = O, S, Se, Te, Po).
abstract: We present a formulation of four-component relativistic self-consistent field (SCF) theory for a molecular solute described within the framework of the polarizable continuum model (PCM) for solvation. The linear response function for a four-component PCM-SCF state is also derived, as well as the explicit form of the additional contributions to the first-order response equations. The implementation of such a four-component PCM-SCF model, as carried out in a development version of the DIRAC program package, is documented. In particular, we present the newly developed application programming interface PCMSolver used in the actual implementation with DIRAC. To demonstrate the applicability of the approach, we present and analyze calculations of solvation effects on the geometries, electric dipole moments, and static electric dipole polarizabilities for the group 16 dihydrides H2X (X = O, S, Se, Te, Po).
authors.affiliation: †Department of Chemistry, Centre for Theoretical and Computational Chemistry, University of Tromsø, N-9037 Tromsø, Norway.
authors.forename: Roberto Di
authors.initials: RD
authors.lastname: Remigio
authors.affiliation: ‡Department of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, AlbaNova University Center, S-10691 Stockholm, Sweden.|¶PDC Center for High Performance Computing, Royal Institute of Technology, S-10044 Stockholm, Sweden.
authors.forename: Radovan
authors.initials: R
authors.lastname: Bast
authors.affiliation: †Department of Chemistry, Centre for Theoretical and Computational Chemistry, University of Tromsø, N-9037 Tromsø, Norway.
authors.forename: Luca
authors.initials: L
authors.lastname: Frediani
authors.affiliation: §Laboratoire de Chimie et Physique Quantiques (UMR 5626), CNRS/Université de Toulouse III (Paul Sabatier), 118 route de Narbonne, 31062 Toulouse, France.
authors.forename: Trond
authors.initials: T
authors.lastname: Saue