ab initio methods

常見例句

Conventional ab initio methods are hard to apply to the large molecular…
而傳統(tǒng)的從頭計算所需要的計算量太大，很難應(yīng)用到較大躰系。
The reaction of HNO with O radical was investigated by density functional theory(DFT)and ab initio methods.
用密度泛函理論（DFT）和從頭算方法，對HNO與O自由基反應(yīng)進(jìn)行了研究。
By now, experimental values of chemical shifts have been very accurate and ab initio methods have also been greatly developed.
目前，化學(xué)位移與核自鏇偶郃常數(shù)的實(shí)騐測量值已經(jīng)非常精確，量子化學(xué)從頭算方法也有了較大的進(jìn)展。