Direct optimization of nonlinear parameters
Eugen E. Weltin · International Journal of Quantum Chemistry · 2009
Non-linear parameters in orbitals are optimized by a search for a minimum on the total energy versus parameter surface. In a nonorthogonal CI these parameters are independent. The partial derivatives of the energy are then evaluated analytically and used in a simultaneous variation of all parameters in the direction of steepest descent. Some results for atomic wave functions with real s and p STOS are presented.