COMPUTATION OF STATIONARY-POINTS VIA A HOMOTOPY METHOD

A homotopy method is presented that locates both minimizers and saddle points of energy functions in an efficient manner. In contrast to oth er methods, it makes possible the exploration of large parts of potent ial energy surfaces. Along a homotopy path stationary points of odd an d even order occur alternately. A path tracing procedure requiring onl y gradients and at most one evaluation of the Hessian matrix is given. Test results on a model potential and three MINDO/3 potentials are re ported.