Introduction
This is programming reference of Cartesius Library. It is based on A.L. Tchougréeff. Hybrid Methods of Molecular Modeling. – Monograph. 346 pp. Springer Verlag, 2008 and other publications.
It uses object version of fortran (2003) and tries to implement the main idea "Diviser chacune des difficultés afin de mieux les examiner et les résoudre" - R. Des Cartes. Previous publications resulted in a series of efficient methods graphically represented below:
These methods are available through our NetLaboratory portal:
- ecf - Effective Hamiltonian Crystal Field method for calculating electronic structure and lower excitations of transition metal complexes. To learn more follow the link.
- MOLCRYST - Calculating structure, thermodynamics, and phonon spectra of molecular crystals with use of atom-atomic potentials. To know more follow the link.
- Catal - Effective Hamiltonian program to calculate catalytic complexes of transition metals with a molecule undergoing chemical transformation. To learn more follow the link.
- MagAîxTic - Effective crystal field theory extended to calculate magnetic interactions in polynuclear transition metal complexes. To know more follow the link.
- mult - O(N)-scaling method for organic molecules, hydrogen bonded systems and nontransition element complexes based on geminals and multipoles. To learn more follow the link.
Based on this experience and general understainding of the universality of the group function/effective Hamiltonian formalisms as applied to the problems of molecular and materials modeling (for more details see here and here)
we undertook the current development of the present cartesius_fort library. For more details see. With help of this library the following applied packages are developed
- adamas - Geminal and multipole based program for carbon allotropes giving energy, electronic structure and elasticity properties. To learn more follow the link.
- atoms - Our in-house program for building atomic orbitals in a form of a polynomial times an exponent (actually a specific case of the combination of Slaters). To learn more follow the link.
- GoGreenGo - a set of programs for calculating perturbations of crystal system using local atomic orbitals Green’s functions. To learn more follow the link. .
and are available through our NetLaboratory portal.
Coming soon:
- LiquIon - specialized package for ionic liquids
- zeus - specialized package for zeolites
- proteus - specialized package for proteins
- jakontos - d- and f-element ions and impurities in solids
- solidum - electronic structure of solids
Contributors
- Ilya V. Popov (Moscow)
- Victor V. Slavin (Kharkov)
- Peter Reinhardt (Paris)
- Dmitrii D. Raenko (Moscow)
Special thanks to Timphey S. Kushnir (Moscow) for his kind help with the maintenance of the developing and access infrastructure at this web site.
