A linear-scaling semiempirical method, LocalSCF, was proposed for the economical quantum-chemical calculations of very large molecular systems. The self-consistent field task was resolved by the method through the finite atomic expansion of weakly nonorthogonal localized molecular orbitals (LMO). A computer program was written for the practical verification of the computational efficiency of the LocalSCF functional. The results show that the variational nature of the method permits the acquisition, with reasonable accuracy, of molecular properties using compact LMOs.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics