扩大计算容量与降低计算费用一直是发展从头计算应用的两大关键课题。传统的自洽场从头算法需存贮数量庞大的双电子积分,由于计算机可提供的外存空间有限,在公用的大、中型计算机上一般很难进行原子轨 Expanding computing capacity and reducing computing costs have been two key issues in developing ab initio computing applications. The traditional self-consistent field-based algorithm needs to store a large number of dual-electron integrals. Due to the limited external memory available to the computer, it is generally difficult to perform atomic orbitals on public large and medium-sized computers