Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 119, Issue 21, Pages 5061-5077Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp507279y
Keywords
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Funding
- Erasmus Lifelong Learning Programme
- Research Council of Norway through a Centre of Excellence Grant [179568/V30]
- Research Council of Norway through a NOTUR [NN4654K]
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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).
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