Comparison of the coefficients of the transition matrix elements calculated by approximation methods and morse-potential wavefunctions

Study of transition-state methods in the

Study of transition-state methods in the calculation of vertical ionization potentials by local density approximation

✍ Patrick Duffy; Delano P. Chong 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 428 KB

The vertical ionization potentials of nine small molecules were computed by the deMon density functional program and different versions of the transition-state method and the results were compared with earlier calculations and with experiment. The average absolute deviation of the 38 computed ioniza