Symmetry is used to speed up FORCE calculations, and to facilitate the analysis of molecular vibrations.
Ionization potentials are corrected using Green's Function techniques. The resulting I.P.s are generally more accurate than the conventional I.P.s.
The point-group of the system is identified, and molecular orbitals are characterized by irreducible representation.
A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient has been added.
Edited the MOPAC 7 Manual, and provided the basis for Section 6.17.2, on excited states.
The Hyperpolarizability calculation, originally written by Prof Kurtz, has been improved so that frequency dependent non-linear optical calculations can be performed. (Prakashan Korambath, dissertation research)
The efficiency of Baker's EF routine has been improved.
The BONDS function has been extended to allow free valence and other quantities to be calculated.
The STO-6G Gaussian expansion of the Slater orbitals has been expanded to Principal Quantum Number 6. These expansions are used in analytical derivative calculations.
Several faults in the multi-electron configuration interaction were identified, and recommendations made regarding their correction.