Localized orbitals for optimal decomposition of molecular properties
Localized orbitals for optimal decomposition of molecular properties is a scholarly work, published in 2018 in ''International Journal of Quantum Chemistry''. The main subjects of the publication include chemistry, Natural bond orbital, dehydrogenation, Slater-type orbital, physics, wave function, quantum mechanics, density functional theory, molecular orbital theory, computational chemistry, atomic orbital, Localized molecular orbitals, molecular orbital, Basis set, and linear combination of atomic orbitals. The performance of the proposed procedures is assessed using the test set of density matrices of 33 432 small molecules obtained at both Hartree‐Fock and second‐order Moller‐Plesset theory levels and excellent agreement with the chemist's Lewis‐structure picture is found..