各位好!
在文献中看到对频率计算的分析,有这样一句话,Due to the negligence of anharmonicity effects and the approximate treatment of the electron correlation in DFT calculations, vibrational wavenumbers are typically larger than those
observed experimentally
请问anharmonicity effects 的物理意义是什么?它为何对计算频率产生影响?gaussian中如果使用freq=anhaanharmonicity 是否就已纠正了这种效应?谢谢!