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(jì)算所需要的計(jì)算量太大，很難應(yīng)用到較大體系。
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(duì)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)位移與核自旋偶合常數(shù)的實(shí)驗(yàn)測(cè)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。