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xixi1007木蟲 (小有名氣)
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[求助]
gaussian計(jì)算頻率時(shí)輸出的hessian是那一部分啊
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我用水做一例子計(jì)算hessian矩陣。以下是輸出文件中的一部分,但是不太清楚哪部分是。是最后的 Hessian after L703:后面的嗎。是的話,水的話其hessian矩陣是9*9的嗎,那么它上三角的內(nèi)容是什么呢。還有下面出現(xiàn)的D是什么意思啊。是我們平常說的指數(shù)e嗎? Hessian from J: 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 -0.441362D+01 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.948350D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.220681D+01 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.474175D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.121877D+01 10 0.000000D+00 0.000000D+00 0.000000D+00 0.220681D+01 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.474175D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.121877D+01 6 7 8 9 10 6 -0.273959D+01 7 0.000000D+00 -0.214794D+01 8 0.121674D+01 0.000000D+00 -0.602963D+00 9 0.136980D+01 0.000000D+00 -0.121776D+01 -0.129566D+01 10 0.000000D+00 -0.588633D-01 0.000000D+00 0.000000D+00 -0.214794D+01 11 -0.121674D+01 0.000000D+00 0.128788D+00 -0.101712D-02 0.000000D+00 12 0.136980D+01 0.000000D+00 0.101712D-02 -0.741375D-01 0.000000D+00 11 12 11 -0.602963D+00 12 0.121776D+01 -0.129566D+01 Force constants from FoF: 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 -0.441362D+01 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.948350D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.220681D+01 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.474175D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.121877D+01 10 0.000000D+00 0.000000D+00 0.000000D+00 0.220681D+01 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.474175D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.121877D+01 6 7 8 9 10 6 -0.273959D+01 7 0.000000D+00 -0.214794D+01 8 0.121674D+01 0.000000D+00 -0.602963D+00 9 0.136980D+01 0.000000D+00 -0.121776D+01 -0.129566D+01 10 0.000000D+00 -0.588633D-01 0.000000D+00 0.000000D+00 -0.214794D+01 11 -0.121674D+01 0.000000D+00 0.128788D+00 -0.101712D-02 0.000000D+00 12 0.136980D+01 0.000000D+00 0.101712D-02 -0.741375D-01 0.000000D+00 11 12 11 -0.602963D+00 12 0.121776D+01 -0.129566D+01 Second derivatives from L703 IAtSt=0: 1 2 3 4 5 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 -0.441362D+01 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.948350D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.220681D+01 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.474175D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.121877D+01 10 0.000000D+00 0.000000D+00 0.000000D+00 0.220681D+01 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.474175D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 -0.121877D+01 6 7 8 9 10 6 -0.273959D+01 7 0.000000D+00 -0.214794D+01 8 0.121674D+01 0.000000D+00 -0.602963D+00 9 0.136980D+01 0.000000D+00 -0.121776D+01 -0.129566D+01 10 0.000000D+00 -0.588633D-01 0.000000D+00 0.000000D+00 -0.214794D+01 11 -0.121674D+01 0.000000D+00 0.128788D+00 -0.101712D-02 0.000000D+00 12 0.136980D+01 0.000000D+00 0.101712D-02 -0.741375D-01 0.000000D+00 11 12 11 -0.602963D+00 12 0.121776D+01 -0.129566D+01 Polarizability into L703: 1 2 3 1 0.783222D+00 2 0.000000D+00 0.680812D+01 3 0.000000D+00 0.000000D+00 0.362564D+01 Polarizability after L703: 1 2 3 1 0.783222D+00 2 0.000000D+00 0.680812D+01 3 0.000000D+00 0.000000D+00 0.362564D+01 Dipole Derivatives into L703: 1 2 3 4 5 1 -0.871467D+00 0.000000D+00 0.000000D+00 0.435734D+00 0.000000D+00 2 0.000000D+00 -0.387147D+00 0.000000D+00 0.000000D+00 0.193574D+00 3 0.000000D+00 0.000000D+00 -0.329661D+00 0.000000D+00 0.103814D+00 6 7 8 9 1 0.000000D+00 0.435734D+00 0.000000D+00 0.000000D+00 2 0.176832D+00 0.000000D+00 0.193574D+00 -0.176832D+00 3 0.164831D+00 0.000000D+00 -0.103814D+00 0.164831D+00 Dipole Derivatives after L703: 1 2 3 4 5 1 -0.871467D+00 0.000000D+00 0.000000D+00 0.435734D+00 0.000000D+00 2 0.000000D+00 -0.387147D+00 0.000000D+00 0.000000D+00 0.193574D+00 3 0.000000D+00 0.000000D+00 -0.329661D+00 0.000000D+00 0.103814D+00 6 7 8 9 1 0.000000D+00 0.435734D+00 0.000000D+00 0.000000D+00 2 0.176832D+00 0.000000D+00 0.193574D+00 -0.176832D+00 3 0.164831D+00 0.000000D+00 -0.103814D+00 0.164831D+00 Hessian into L703: 1 2 3 4 5 1 0.441373D+01 2 0.000000D+00 0.166319D+01 3 0.000000D+00 0.000000D+00 0.317440D+01 4 -0.220687D+01 0.000000D+00 0.000000D+00 0.214806D+01 5 0.000000D+00 -0.831595D+00 -0.103436D+01 0.000000D+00 0.997733D+00 6 0.000000D+00 -0.957818D+00 -0.158720D+01 0.000000D+00 0.996090D+00 7 -0.220687D+01 0.000000D+00 0.000000D+00 0.588069D-01 0.000000D+00 8 0.000000D+00 -0.831595D+00 0.103436D+01 0.000000D+00 -0.166139D+00 9 0.000000D+00 0.957818D+00 -0.158720D+01 0.000000D+00 0.382723D-01 6 7 8 9 6 0.149973D+01 7 0.000000D+00 0.214806D+01 8 -0.382723D-01 0.000000D+00 0.997733D+00 9 0.874759D-01 0.000000D+00 -0.996090D+00 0.149973D+01 Hessian after L703: 1 2 3 4 5 1 0.117370D-03 2 0.000000D+00 0.714839D+00 3 0.000000D+00 0.000000D+00 0.434810D+00 4 -0.586851D-04 0.000000D+00 0.000000D+00 0.115086D-03 5 0.000000D+00 -0.357419D+00 0.182376D+00 0.000000D+00 0.394771D+00 6 0.000000D+00 0.260955D+00 -0.217405D+00 0.000000D+00 -0.221665D+00 7 -0.586851D-04 0.000000D+00 0.000000D+00 -0.564006D-04 0.000000D+00 8 0.000000D+00 -0.357419D+00 -0.182376D+00 0.000000D+00 -0.373513D-01 9 0.000000D+00 -0.260955D+00 -0.217405D+00 0.000000D+00 0.392894D-01 6 7 8 9 6 0.204067D+00 7 0.000000D+00 0.115086D-03 8 -0.392894D-01 0.000000D+00 0.394771D+00 9 0.133384D-01 0.000000D+00 0.221665D+00 0.204067D+00 |
自己感覺好的東西 |
專家顧問 (職業(yè)作家)
地溝油冶煉專家
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專家經(jīng)驗(yàn): +458 |
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M^1/2 * hessian * M^1/2就是質(zhì)量加權(quán)的hessian。M是原子量矩陣。Matlab語言的寫法是 sqrtm(M) * hessian * sqrtm(M)。 有的對(duì)角化程序不需要提前計(jì)算質(zhì)量加權(quán)的hessian。Matlab命令: [p,q]=eig(hessian,M); q=diag(q); p是質(zhì)量加權(quán)的簡(jiǎn)正模式(不是Gaussian程序打印的那種),q是原子單位的特征值。 5140.48715246*sqrt(q)是波數(shù)單位的振動(dòng)頻率。 |

專家顧問 (職業(yè)作家)
地溝油冶煉專家
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專家經(jīng)驗(yàn): +458 |

木蟲 (小有名氣)
木蟲 (著名寫手)
木蟲 (小有名氣)
木蟲 (著名寫手)
專家顧問 (職業(yè)作家)
地溝油冶煉專家
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專家經(jīng)驗(yàn): +458 |

木蟲 (小有名氣)
木蟲 (小有名氣)
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感謝您的回復(fù)!麻煩再問一下您公式中的(hessian,M)是社么意思,質(zhì)量加權(quán)的hessian矩陣嗎,是Hessian after L703后面的那個(gè)矩陣嗎。那么Hessian after L703后面的那個(gè)矩陣跟Force constants in Cartesian coordinates后面的那個(gè)矩陣有什么不同。因?yàn)楸旧碛?jì)算頻率的hessian矩陣就是力常數(shù)矩陣啊。還有,gaussian輸出文件里的力常數(shù)單位是mdyn*A-1*amu-1嗎,轉(zhuǎn)換成波數(shù)的單位是利用公式sqrt(q)/2*pi*c吧,我怎么得不到5140.48715246這個(gè)值呢。 |
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