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为满足量子化学教学的需要,我们用BASIC语言编制了PC—1500袖珍计算机(16K)上的CNDO/INDO程序,该程序可用于计算由第一,二周期原子组成的闭壳层分子,原子数目不超过10个,原子轨道数不超过16个。数据输入采用读语句,需输入的信息是分子中原子的原子序数,直角坐标或两面体坐标。输出的信息有重迭积分,排斥积分,迭代次数和每次迭代的电子能量,能级,分子轨道系数,电子能量,分子总能量,wiberg键级,
To meet the needs of quantum chemistry teaching, we compiled the CNDO / INDO program on the PC-1500 Pocket PC (16K) in BASIC language, which can be used to calculate the closed-shell molecules composed of the first and second periodic atoms, the number of atoms No more than 10, no more than 16 atomic orbital. Data input using read statements, the information to be entered is the atomic number of atoms in the molecule, Cartesian or dihedral coordinates. The output information is overlap integral, exclusion integral, iteration number and each iteration of electronic energy, energy level, molecular orbital coefficient, electron energy, total molecular energy, wiberg key-level,