BRABO - A PROGRAM FOR AB-INITIO STUDIES ON LARGE MOLECULAR-SYSTEMS

A combination of the multiplicative integral approximation with the di rect SCF approach is implemented in the program BRABO. This approach i s an efficient combination for ab initio calculations on large molecul ar systems. For example, it was recently used to calculate the HF/4-21 G gradient optimised structures of several hexapeptides (containing 5 6 atoms) and the structure and harmonic force fields of molecules in c rystal clusters (involving 1092 basis functions).