基本解釋[化學(xué)]從頭計算從頭算法英漢例句雙語例句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)的實驗測量值已經(jīng)非常精確，量子化學(xué)從頭算方法也有了較大的進(jìn)展。ab initio methods更多例句詞組短語短語ab initio mo methods abinitiomo 方法ab initio calculation methods 從頭計算方法ab initio quantum chemical methods 從頭算量子化學(xué)方法ab initio methods更多詞組專業(yè)釋義化學(xué)從頭計算Conventional ab initio methods are hard to apply to large molecular systems, particularly including transition metal ionic systems.由于傳統(tǒng)的從頭計算方法所需的計算量太大,很難應(yīng)用到大的分子體系,尤其是包含過渡金屬離子的體系。從頭算法The resulting most stable/populated structures obtained are then reoptimized with ab initio methods and density functional theory(DFT) using HF/6-31G and B3LYP/6-31G levels of theory,and all possible conformers of phycocyanobilin are investigated with these methods.利用從頭算法和密度泛函理論,對獲得的分布較大并且較為穩(wěn)定的構(gòu)型進(jìn)行了優(yōu)化。