Concepedia

Hartree–Fock geometry optimisation of periodic systems with the Crystal code

Bartolomeo Civalleri, Ph. D’Arco, Roberto Orlando, V. R. Saunders, Roberto Dovesi

Chemical Physics Letters · 2001 · 308 citations · 26 references

DOI

Concepts

References

26

Optimization of equilibrium geometries and transition structures

H. Bernhard Schlegel · Journal of Computational Chemistry · 1982 · 3.9K citations

, , +14

Using redundant internal coordinates to optimize equilibrium geometries and transition states

Chunyang Peng, Philippe Y. Ayala, H. Bernhard Schlegel et al. · Journal of Computational Chemistry · 1996 · 2.7K citations

, , +12

General methods for geometry and wave function optimization

Thomas Fischer, Jan Almløf · The Journal of Physical Chemistry · 1992 · 2.6K citations

, , +6

Encyclopedia of Computational Chemistry

Anselm H. C. Horn, Harald Lanig · Journal of Molecular Modeling · 1999 · 2.5K citations

, , +12

Analytical Hartree-Fock gradients for periodic systems

K. Doll, V. R. Saunders, N. M. Harrison · International Journal of Quantum Chemistry · 2001 · 297 citations

, , +16