Perturbed atoms in molecules and solids: The PATMOS model.

摘要: A new computational method for electronic-structure studies of molecules and solids is presented. The key element in the model – denoted perturbed atoms concept a atom complex. basic approximation unrestricted Hartree Fock (UHF). UHF orbitals are localized by Edmiston-Ruedenberg procedure. defined distributing among nuclei such way that sum intra-atomic energies has minimum. Energy corrections with respect to energy, calculated within energy incremental scheme. most important three- four-electron selected introducing modified geminal approach. Test calculations performed on N2, Li2, parallel arrays hydrogen atoms. character illustrated H2, CH4, C6H6.