Abstract
An efficient algorithm is presented for evaluating the analytical nuclear gradients of density-fitted four-component relativistic Dirac-Fock theory as an initial step toward realizing large-scale geometry optimization of heavy-element complexes. Our algorithm employs kinetically balanced 2-spinor basis functions for the small components. The computational cost of nuclear gradient evaluation is found to be smaller than that of a Dirac-Fock self-consistent iteration. Timing data are presented for Ir(ppy)3 (61 atoms) using a double-ζ basis set.
Original language | English (US) |
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Pages (from-to) | 4300-4303 |
Number of pages | 4 |
Journal | Journal of Chemical Theory and Computation |
Volume | 9 |
Issue number | 10 |
DOIs | |
State | Published - Oct 8 2013 |
ASJC Scopus subject areas
- Computer Science Applications
- Physical and Theoretical Chemistry