PCILON. perturbative configuration interaction using localized orbitals and numerical integration. I. Numerical integration techniques for the calculation of Hamiltonian matrix elements between localized orbitals

Study of localized molecular orbitals us

Study of localized molecular orbitals using group theory methods and its approach to the many-electron correlation problem. IV. The symmetry-adaptation of many-center integrals and hamiltonian matrix elements in MCSCF calculations

✍ Taijin Zhou; Aimin Liu 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 682 KB

Group theoretic methods are presented for the transformations of integrals and the evaluation of matrix elements encountered in multiconfigurational self-consistent field (MCSCF) and configuration interaction (CI) calculations. The method has the advantages of needing only to deal with a symmetry un