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    高斯常見錯誤及注意地方

    優化

    1在優化時采用Scf(tight)的選項,增加收斂的標準。再去計算頻率。如果

    還有虛頻,參見下一步。

    2. 對稱性的影響,很多情況下的虛頻是由于分子本身的對稱性造成的。這樣,

    在優化時,如果必要,要將對稱性降低,還有,輸入文件有時是用內坐標。

    建議如果有虛頻的話,將內坐標改成直角坐標優化。

    3.如果上述方法還有虛頻,看一下虛頻,找到強度較大的,將在頻率中

    產生的原子的振動坐標加到相應的輸入文件中。這樣,重新計算。直到

    虛頻沒有。

    4 實際上,如果分子柔性較大,很難找到最低點,這是電子結構計算的問題,

    這種情況下,需要動力學的東西,用構象搜尋的辦法解決。

    如:模擬退火,最陡下降法,淬火法等。將得到的能量最低的構象做

    一般的電子結構計算,這樣,應當沒有問題。

    不要講你還沒有得到最穩定的結構,那么,是你的分子有問題,

    要么計算錯了,要么就是游離出現代計算的范疇

    1。低頻率振動模式時,力常數很小,必須使用opt=tight以確保適當的收斂和隨后任務步驟中頻率計算的可靠度。

    比如我曾經算過一個體系,第一個頻率振動的力常數只有10~20,很不放心,加入tight后,優出來的結構卻與前面大相徑庭,而且還出現了一個虛頻。

    2。做IRC計算的時候,如果步長很小,必須要用verytight。就曾有人步長設為1,而不加verytight,算出來的反應路徑是v字形倒海鷗狀的。

    3。使用int指定用于數值積分的積分網格來用于消虛頻的時候,必須注意,在比較能量的時候,對所有的計算要使用相同的積分網格。

    檢查錯誤

    1.檢查是否有初始文件錯誤

    在命令行中加入%kJob L301 or %kJob L302

    如果通過則一般初始文件ok。

    常見初級錯誤:

    a. 自旋多重度錯誤

    b. 變量賦值為整數

    c. 變量沒有賦值或多重賦值

    d. 鍵角小于等于0度,大于等于180度

    e. 分子描述后面沒有空行

    f. 二面角判斷錯誤,造成兩個原子距離過近

    g. 分子描述一行內兩次參考同一原子,或參考原子共線

    2.SCF(自洽場)不收斂

    則一般是L502錯誤

    省卻情況做64個cycle迭代(G03缺省128 cycles)

    a. 修改坐標,使之合理

    b. 改變初始猜 Guess=Huckel 或其他的,看Guess關鍵詞。

    c. 增加疊代次數SCFCYC=N (對小分子作計算時最好不要增加,很可能結構不合理)

    d. iop(5/13=1)這樣忽略不收斂,繼續往下做。

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