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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)
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. KTH, School of Computer Science and Communication (CSC), Centres, Centre for High Performance Computing, PDC. Université de Toulouse III (Paul Sabatier), France.
2015 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 119, no 21, 5061-5077 p.Article in journal (Refereed) Published
Abstract [en]

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).

Place, publisher, year, edition, pages
2015. Vol. 119, no 21, 5061-5077 p.
Keyword [en]
Application programming interfaces (API), Continuum mechanics, Electric dipole moments, Software packages, Developed applications, Linear response functions, Molecular solute, Polarizable continuum model, Program packages, Relativistic calculations, Response equations, Self consistent field theory
National Category
Physical Sciences Chemical Sciences
URN: urn:nbn:se:kth:diva-169962DOI: 10.1021/jp507279yISI: 000355495100003ScopusID: 2-s2.0-84930619582OAI: diva2:827085

QC 20150626

Available from: 2015-06-26 Created: 2015-06-25 Last updated: 2015-06-26Bibliographically approved

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Bast, Radovan
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Theoretical Chemistry and BiologyCentre for High Performance Computing, PDC
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