ADAMAS


ADAMAS

ADAMAS is a package for studying the electronic and geometrical structure and elastic properties of carbon allotropes with well-defined "chemical bonds" written by Ilya V. Popov, Viktor V. Slavin and Andrei L. Tchougreeff.
The method used stems from our earlier programs MULT and BF (Boutleroff-Fock) which is based on the trial wave function taken as the antisymmetrized product of strictly localized geminals. Programming is based on our library CARTESIUS_FORT. The atomic basis is transformed to the hybrid one by unitar transformations of one s- and three p-orbitals for every heavy (non-hydrogen) atom. Two hybrid orbitals are uniquely assigned to every chemical bond. For every chemical bond the two-electron wave function (geminal) with varying weights of two ionic and one covalent configurations is contsructed. All the parameters of transformation from the atomic basis to the hybride one and the weights of contributions to geminals are determined on the ground of the variational principle.The multipole approximation has been applied to make feasible calculation of the subshell-dependent two-center electron-electron interactions in the parameterizations like MNDO and higher of this family. The package MULT calculates the optimal hybrid orbitals, the coefficients of geminal expansions, and allows to determine the heats of formation of carbon allotropes. The minimum of the energy with respect to crystal structure is available as is the calculation of the elastic properties of allotropes.

Source: ADAMAS, by Ilya V. Popov, Viktor V. Slavin and Andrei L. Tchougreeff.

Publications: when using this program please quote

  1. I.V. Popov, V.V. Slavin, A.L. Tchougréeff, R. Dronskowski. Deductive molecular mechanics of four-coordinated carbon allotropes. Carbon, Submitted.