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ily_wr木蟲 (正式寫手)
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[求助]
理解是否正確,請指正!
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請教 “The direct solution of Eq. 2 is the province of ab initio quantum chemical codes such as Gaussian, CADPAC, Hondo, GAMESS, DMol, and Turbomole. Semiempirical codes such as ZINDO, MNDO, MINDO, MOPAC, and AMPAC also solve Eq. 2, but they approximate many of the integrals required with empirically fitted functions.“ 可否翻譯為 ”等式2的直接解應(yīng)用于Gaussian、CADPAC、Hondo、GAMESS、DMol和Turbomole,等從頭算程序。應(yīng)用半經(jīng)驗算法的程序,例如ZINDO、MNDO、MINDO、MOPAC和AMPAC等也可對等式2進(jìn)行求解,但它們與許多經(jīng)驗擬合的積分要求近似!啊 ”The common feature of these programs is that they solve for the electronic wavefunction and energy as a function of nuclear coordinates. In contrast, simulation engines provide an empirical fit to the potential energy surface.“ 可否翻譯為 “這些程序的共同特點是它們以原子為坐標(biāo)系計算電子的波函數(shù)和能量。相反,能量的模擬是對勢能面進(jìn)行經(jīng)驗擬合!薄 剛開始接觸這些理論,水平有限,請專家多指正,謝謝! |
Gaussian |
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