58 research outputs found
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La–Lu
Relativistic basis sets of double-zeta, triple-zeta, and quadruple-zeta quality have been optimized for the lanthanide elements La-Lu. The basis sets include SCF exponents for the occupied spinors and for the 6p shell, exponents of correlating functions for the valence shells (4f, 5d and 6s) and the outer core shells (4d, 5s and 5p), and diffuse functions, including functions for dipole polarization of the 4f shell. A finite nuclear size was used in all optimizations. The basis sets are illustrated by calculations on YbF. Prescriptions are given for constructing contracted basis sets. The basis sets are available as an internet archive and from the Dirac program web site, http://dirac. chem. sdu. dk. © 2010 The Author(s)
Towards High Performance Relativistic Electronic Structure Modelling: The EXP-T Program Package
Modern challenges arising in the fields of theoretical and experimental
physics require new powerful tools for high-precision electronic structure
modelling; one of the most perspective tools is the relativistic Fock space
coupled cluster method (FS-RCC). Here we present a new extensible
implementation of the FS-RCC method designed for modern parallel computers. The
underlying theoretical model, algorithms and data structures are discussed. The
performance and scaling features of the implementation are analyzed. The
software developed allows to achieve a completely new level of accuracy for
prediction of properties of atoms and molecules containing heavy and superheavy
nuclei
Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals
Polyatomic Molecular Dirac-Hartree-Fock Calculations with Gaussian Basis Sets: Theory, Implementation and Applications
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