Software & Tools
The following software are available free of charge upon sending a motivated request to "alessandro.genoni at univ-lorraine.fr":
- ELMOdb: a program that allows to quickly reconstruct approximate wavefunctions and electron densities of large systems (e.g. proteins) through the transfer of extremely localized molecular orbitals from the recently constructed ELMO libraries or tailor-made model molecules.
- new_ftint: a program that computes Fourier transform integrals and theoretical structure factors associated with electron densities resulting from ab initio calculations, always exploiting the Obara-Saika recurrence relations.
NOTE: this page is currently under construction. A more complete description of software and tools available will be provided soon.