A density-matrix formulation of the hartree-fock-bogoliubov equations for space-dependent superconductivity

A note on density matrix extrapolation a

A note on density matrix extrapolation and multiple solutions of the unrestricted Hartree–Fock equations

✍ P. G. Mezey; O. P. Strausz; R. K. Gosavi 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 266 KB

## Abstract Unrestricted Hartree–Fock (UHF) SCF–MO calculations on the doublet reaction surface for the addition of methylidyne (CH) to ethylene (C~2~H~4~) using the standard extrapolation techniques of the GAUSSIAN 70 program show erratic behavior. On the other hand, the potential energy surface c