Relativistic Prolapse-Free Gaussian Basis Set of Quadruple-zeta Quality: (aug-)RPF-4Z. II. The d-Block Elements

Author(s)

Teodoro, Tiago Quevedo ^[1] ; Ferreira da Silva, Alberico Borges ^[1] ; Andrade Haiduke, Roberto Luiz ^[1]

Affiliation

^[1] Univ Sao Paulo, Inst Quim Sao Carlos, Dept Quim & Fis Mol, BR-13560970 Sao Carlos, SP - Brazil

• Document type: Journal article
• Source: JOURNAL OF CHEMICAL THEORY AND COMPUTATION; v. 10, n. 11, p. 4761-4764, NOV 2014.
• Web of Science Citations: 5

Abstract

A series of relativistic prolapse-free Gaussian basis sets of quadruple-? quality has been developed: (aug-)RPF-4Z. Here, we report the (aug-)RPF-4Z sets for all the d-block elements (ScCn). Molecular calculations at the Coupled Cluster level showed a significant reduction in computational demand in comparison with other well-known relativistic quadruple-xi sets. The (aug-)RPF-4Z sets in a ready-to-use format are available as Supporting Information and can also be found at http://basis-sets.iqsc.usp.br/. (AU)

• FAPESP's process: 12/22143-5 - Development of polarized relativistic Gaussian-type basis sets and relativistic applications
• Grantee: Tiago Quevedo Teodoro
• Support Opportunities: Scholarships in Brazil - Doctorate
• FAPESP's process: 10/18743-1 - Employment of multipoles from the quantum theory of atoms in molecules and kinetic studies in systems found in the interstellar medium
• Grantee: Roberto Luiz Andrade Haiduke
• Support Opportunities: Regular Research Grants