Abstract
An open shell version has been developed for the MOLecular Hartree-Fock-DIRac program package MOLFDIR©. This program, originally developed as a closed shell program in 1985, can be used to calculate all-electron four-component Hartree-Fock-Dirac Self Consistent Field solutions for - in principle - molecules of general shape and uses separate gaussian basis sets to expand the large and small component functions. In practice basis sets are chosen to be kinetically balanced; technically, the program is not restricted to such basis sets. Implementation, advantages and limitations due to the Dacre and Elder algorithm for integral evaluation and Fock matrix set-up are discussed and results of test calculations are presented.
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Visser, O., Aerts, P.J.C., Visscher, L. (1991). Open Shell Relativistic Molecular Dirac-Hartree-Fock SCF-Program. In: Wilson, S., Grant, I.P., Gyorffy, B.L. (eds) The Effects of Relativity in Atoms, Molecules, and the Solid State. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-3702-1_12
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DOI: https://doi.org/10.1007/978-1-4615-3702-1_12
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