CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 1992, Vol. 9 ›› Issue (1): 6-14.

Previous Articles     Next Articles

ON OPTIMIZATION OF ALGORITHMS ABOUT TWO-CENTER TWO-ELECTRON INTEGRALS OVER SLATER TYPE ORBITALS

Li Yanxi, Dong Xialan, Pan Shoufu   

  1. Institution of Atomic and Molecular Physics, Jilin University, Changchun 130023
  • Received:1990-11-03 Revised:1991-10-29 Online:1992-03-25 Published:1992-03-25

Abstract: The formulae of two-electron integrals are optimized by using complex Slater orbitals. Analysing both the formula structure and the instability of auxiliary functions, we obtain some approximate conditions of realizing the best balance between the required accuracy and the computational speed.

Key words: two-center two-electron integrals, the best balance between required accuracy and speed, complex Slater orbital, high accuracy calculation, auxiliary functions, optimization of algrithm, analysis of error