Knowledge Bank

“Automatic computer programs capable of producing accurate self-consistent field wave functions for diatomic molecules in LCAO-STO approximation have been completed and are in operation for the IBM 70900. These programs are the most efficient presently in existence; for example calculation of a single energy point for $F2$ using a minimal basis set requires 53 sec whereas for a basis set equivalent to 30 STO’s in sigma symmetry and 20 of II symmetry (a total of 50 STO’s) it requires 15 min. These times insure 6 decimal place accuracy of integrals and refer to an IBM 7090; they will be markedly cut for the IBM 7094. Other program features, its performance characteristics, and availability to other research groups will be discussed. Results for representative molecules of the first row will be presented and analyzed.”