ATOMS
ATOMS is a package for developing new type of sets of atomic orbitals
suitable for semiempirical quantum chemistry written by
Ilya V. Popov and Andrei L. Tchougréeff.
Programming is based
on our library CARTESIUS_FORT.
The basis sets derived with use of the ATOMS program have proper nodal structure and simple functional
form of a product of a polynomial times an exponential and depend on the set of exponents whereas the coefficients
of the polynomial (and thus the positions of the radial nodes) are determined by the orthonormality
conditions for the orbitals. The derived sets represent atomic properties with reasonable accuracy,
Originally, so defined basis sets dubbed as MAP/МАП (minimal
atomic primitive / Moscow--Aachen--Paris / Moscou--Aix-la-Chapelle--Paris /
Москва--Ахен--Париж) were obtained
for the
2nd-row elements either by minimization of their ground state energy or by extracting from atomic spectra.
Later the MAP basis sets featuring single exponents for each of the nl subshells and
orthogonality of the radial parts for different values of n within the same
l have been generated for a large part of the Periodic Table in cooperation with Prof. P. Reinhardt (Sorbonne, Paris).
Documentation: Results: MAP basis sets are available on-line.
Publications: when using this service please quote