C., 1974, “The Self-Consistent Field for Molecules and Solids”, vol. B., 1984, in Local Density Approximations in Quantum Chemistry and Solid State Physics, (edited by Dahl, J. Rochefort, A., Andzelm, J., Russo, N., and Salahub, D. Pulay, P., 1977, in Applications of Electronic Structure Theory, ed.
Papai, I., St-Amant, A., Ushio, J., and Salahub, D. A., 1989, in The Challenge of d and f Electrons, Salahub, D. Nakatsuji, H., Kanda, K., Hada, M., and Yonezawa, T., 1983, J. Nakatsuji, H., Kanda, K., Hada, M., and Yonezawa, T., 1982, J. Huzinaga, S., Klobukowski, M., and Sakai, Y., 1984, J. Secondly, it has many modules, meaning you can run many kind of calculations such as DMol3, CASTEP, Gaussian, Forcite and Discover (Molecular Dynamics), Sorption (kinetic), GULP, VAMP, Kinetix and. Huzinagas, S., Ed., 1984, Gaussian Basis Sets for Molecular Calculations, Elsevier, Amsterdam. Herman, F., and Skillman, S., 1963, Atomic Structure Calculations, Prentice-Hall, Englewood Cliffs. A., 1986, Ab initio Molecular Orbital Theory, Wiley, New York. Quantum Chem., 29:767.ĭuran M., Yamaguchi, Y., Remington, R. Comput, Chem., 6:520.Īndzelm, J., Radzio, E., and Salahub, D. This process is experimental and the keywords may be updated as the learning algorithm improves.Īllan, D. These keywords were added by machine and not by the authors. These elements have been incorporated into a software package called deMon that is being tested and applied over a wide range of systems and interaction types (organic and inorganic molecules, transition-metal complexes, clusters, and surface models, van der Waals interactions, hydrogen bonds). These improvements include: the use of (relativistic) model core potentials, basis set preparation, more efficient integral evaluation (following Obara and Saika), the calculation of energy derivatives, automatic geometry optimization, calculation of vibrational frequencies, a “hybrid” method for simultaneous geometry and electronic structure optimization that incorporates elements of the Car-Parrinello approach along with conventional potential energy surface walkers, and the use of non-local functionals involving the gradient of the density.
We review some of the progress made by the Université de Montréal group over the last few years, and especially over recent months, towards developing, testing, and applying Gaussianbased density functional techniques of increased accuracy, speed and functionality.