求一句英語(yǔ)的重寫(xiě)關(guān)于DFT計(jì)算方面的，急！�。�！幫忙啊高手！！
（不知符合本版內(nèi)容不？沒(méi)違規(guī)吧，還請(qǐng)版主諒解）
審稿人的意見(jiàn)：The first sentence of section "2.4" should be recomposed.
Molecular structures of new derivatives 1 and 2 in the ground state were optimized by a basis of density functional theory (DFT) method using Becke’s three parameter hybrid exchange-correlation functional (B3LYP) with a 6-31++G** basis set [26].
看了半天這句話(huà)，感覺(jué)也沒(méi)上面錯(cuò)誤啊，真的不知怎么寫(xiě)好，本人是藥物化學(xué)方向，不是太懂計(jì)算方面，還請(qǐng)高手幫幫我！萬(wàn)分感謝！
[ Last edited by baiyuefei on 2011-8-9 at 13:38 ]
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New derivatives 1 and 2 (of the ground state) are optimized at B3LYP/6-31++G(d, p) level.
我不知道你的ground state是1還是2，還是兩個(gè)都是，你自己定吧...
你好，不是明白，弱弱地問(wèn)下：
我向您這么寫(xiě)就可以了嗎？
您的這句話(huà)主語(yǔ)是 the ground state 嗎？是基態(tài)被優(yōu)化...
（state單數(shù)還是復(fù)數(shù)呢？）
發(fā)文章得準(zhǔn)確些，還請(qǐng)高手諒解，麻煩您了！
The ground state structures of the new derivatives 1 and 2 were optimized using Becke’s three parameter hybrid exchange-correlation functional (B3LYP) with the 6-31++G** basis set [26].
其實(shí)，括號(hào)里的部分（of the ground state) 可以省略...通常我們說(shuō)ground state，就是只有一個(gè)ground state，我不清楚1和2哪個(gè)是ground state，所以只好籠統(tǒng)地寫(xiě) “它們都是在這個(gè)計(jì)算水平下優(yōu)化的”...
如果你在前文已經(jīng)說(shuō)明了哪個(gè)是ground state，那么這里就不用寫(xiě)什么ground state了
，