Using fractal to solve the multiple minima problem in molecular mechanics calculation

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