论文部分内容阅读
采用大型计算机的量子化学分子轨道理论计算,在我国可认为发端于七十年代末期,而于八十年代以来有了长足的进展:计算方法和程序渐臻齐全,研究工作亦初具规模。在显著缩
Quantum chemical molecular orbital calculations using large computers can be considered as originated in the late seventies in our country. However, considerable progress has been made since the 1980s: the calculation methods and procedures are gradually becoming more and more complete, and the research work has begun to take shape. Significantly reduced