No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.
Communication: An efficient analytic gradient theory for approximate spin projection methods
2. L. Noodleman and D. Case, Adv. Inorg. Chem. 38, 423 (1992);
2.E. Ruiz, Principles and Applications of Density Functional Theory in Inorganic Chemistry II, Structure and Bonding Vol. 113 (Springer, 2004), pp. 71–102;
2.F. Neese, W. Ames, G. Christian, M. Kampa, D. G. Liakos, D. A. Pantazis, M. Roemelt, P. Surawatanawong, and S. Ye, Adv. Inorg. Chem. 62, 301 (2010).
3. J. L. Sonnenberg, H. B. Schlegel, and H. P. Hratchian, “Spin contamination in inorganic chemistry calculations,” in Computational Inorganic and Bioinorganic Chemistry, edited by E. I. Solomon, R. B. King, and R. A. Scott (Wiley, Chichester, U.K., 2009), pp. 173–186.
4. K. Yamaguchi, F. Jensen, A. Dorigo, and K. N. Houk, Chem. Phys. Lett. 149, 537 (1988);
4.Y. Kitagawa, T. Saito, M. Ito, M. Shoji, K. Koizumi, S. Yamanaka, T. Kawakami, M. Okumura, and K. Yamaguchi, Chem. Phys. Lett. 442, 445 (2007).
6. H. P. Hratchian, and H. B. Schlegel, in Theory and Applications of Computational Chemistry: The First Forty Years, edited by C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria (Elsevier, Amsterdam, 2005), pp. 195–249.
9. W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory (Wiley, New York, 1986).
13. M. J. Frisch, G. W. Trucks, and H. B. Schlegel et al., GAUSSIAN Development Version, Revision H.28, Gaussian, Inc., Wallingford, CT, 2012.
Article metrics loading...
Spin polarized and broken symmetry density functional theory are popular approaches for treating the electronic structure of open shell systems. However, spin contamination can significantly affect the quality of predicted geometries and properties. One scheme for addressing this concern in studies involving broken–symmetry states is the approximate projection method developed by Yamaguchi and co–workers. Critical to the exploration of potential energy surfaces and the study of properties using this method will be an efficient analytic gradient theory. This communication introduces such a theory formulated, for the first time, within the framework of general post–self consistent field (SCF) derivative theory. Importantly, the approach taken here avoids the need to explicitly solve for molecular orbital derivatives of each nuclear displacement perturbation, as has been used in a recent implementation. Instead, the well–known z–vector scheme is employed and only one SCF response equation is required.
Full text loading...
Most read this month