Self-Consistent Field Calculation of the Ground State of Methane

Abstract

Ground‐state wavefunctions for CH₄ have been calculated using the self‐consistent molecular orbital method of Roothaan. The molecular orbitals have been represented by linear combinations of atomic exponential orbital functions. The size of the basis set has been varied over wide limits; total energies, wave‐functions, and one‐electron energies are given for these cases.