GAUSSIAN程序中密度泛函理论方法积分精度对计算结果的影响

The effect of the integral precision on the computational result in density functional theory methods in GAUSSIAN program

给出了使用GAUSSIAN程序中密度泛函理论方法进行量子化学计算时遇到的一类问题———六氟锗乙烷分子F3Ge—GeF3的基态构型随计算积分精度不同而改变 ,即GAUSSIAN程序中计算积分精度对计算结果产生重要影响的一个例子 .

In density functional theory methods in GAUSSIAN program, different integral precision makes the computational configuration of the ground state of the hexafluorodigermane (Ge 2F 6) different. This demonstrates that the integral precision sometimes decides the correctness of the computational results.