Small, simultaneous adjustments of orbital exponents in LCAO–MO–SCF calculations using self-consistent perturbation theory

On the use of symmetry-adapted crystalli

On the use of symmetry-adapted crystalline orbitals in SCF-LCAO periodic calculations. II. Implementation of the self-consistent-field scheme and examples

✍ C. M. Zicovich-Wilson; R. Dovesi 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 208 KB 👁 2 views

The use of symmetry-adapted crystalline orbitals SACOs in self- ## Ž . consistent-field SCF schemes for infinite periodic systems is discussed and documented with reference to many examples. The symmetry information generated during the SACOs construction is used to illustrate some particular fea