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

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