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newton3915

铁杆木虫 (正式写手)

应助: 4 (幼儿园)
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虫号: 609189
注册: 2008-09-22
专业: 凝聚态物性 II ：电子结构

[求助] 三阶力常数

大家好，这是我计算的水分子的anharmonic性质得到的三阶矩阵，但是看不懂，这个数字和block代表什么，高手帮帮忙啊。
Third derivatives in cartesian coordinates (Sum= 6.39763078D-02):
K=  1 block:
            1
   1  0.179155D+01
K=  2 block:
            1          2
   1  0.000000D+00
   2 -0.355166D+00  0.000000D+00
K=  3 block:
            1          2          3
   1 -0.114321D+01
   2  0.000000D+00 -0.251007D+00
   3  0.452554D-01  0.000000D+00  0.244133D+01
K=  4 block:
            1          2          3          4
   1 -0.448494D-01
   2  0.000000D+00  0.601628D-01
   3  0.286060D+00  0.000000D+00  0.257247D-01
   4  0.166839D-01  0.000000D+00 -0.290529D+00 -0.120090D-01
K=  5 block:
            1          2          3          4          5
   1  0.000000D+00
   2  0.171390D-01  0.000000D+00
   3  0.000000D+00  0.352527D+00  0.000000D+00
   4  0.000000D+00 -0.270803D-01  0.000000D+00  0.000000D+00
   5  0.151389D-01  0.000000D+00 -0.329715D+00 -0.585410D-02  0.000000D+00
K=  6 block:
            1          2          3          4          5
   1  0.314745D+00
   2  0.000000D+00  0.291649D+00
   3  0.459968D-01  0.000000D+00 -0.223625D+01
   4 -0.276340D+00  0.000000D+00 -0.243217D-01  0.259495D+00
   5  0.000000D+00 -0.313911D+00  0.000000D+00  0.000000D+00  0.326271D+00
   6 -0.748286D-01  0.000000D+00  0.220044D+01  0.721261D-01  0.000000D+00
            6
   6 -0.219739D+01
K=  7 block:
            1          2          3          4          5
   1 -0.174670D+01
   2  0.000000D+00  0.295003D+00
   3  0.857148D+00  0.000000D+00 -0.709802D-01
   4  0.281657D-01  0.000000D+00  0.446927D-02 -0.467496D-02
   5  0.000000D+00  0.994173D-02  0.000000D+00  0.000000D+00 -0.928519D-02
   6 -0.384041D-01  0.000000D+00 -0.216750D-01  0.168448D-01  0.000000D+00
   7  0.171853D+01  0.000000D+00 -0.861617D+00 -0.234909D-01  0.000000D+00
            6          7
   6  0.270254D-02
   7  0.215593D-01 -0.169504D+01
K=  8 block:
            1          2          3          4          5
   1  0.000000D+00
   2  0.338028D+00  0.000000D+00
   3  0.000000D+00 -0.101520D+00  0.000000D+00
   4  0.000000D+00 -0.330825D-01  0.000000D+00  0.000000D+00
   5 -0.322786D-01  0.000000D+00 -0.228123D-01  0.329346D-01  0.000000D+00
   6  0.000000D+00  0.222618D-01  0.000000D+00  0.000000D+00 -0.123587D-01
   7  0.000000D+00 -0.304946D+00  0.000000D+00  0.000000D+00 -0.656056D-03
   8 -0.305750D+00  0.000000D+00  0.124332D+00  0.147536D-03  0.000000D+00
            6          7          8
   6  0.000000D+00
   7  0.000000D+00  0.000000D+00
   8 -0.990243D-02  0.305602D+00  0.000000D+00
K=  9 block:
            1          2          3          4          5
   1  0.828463D+00
   2  0.000000D+00 -0.406424D-01
   3 -0.912526D-01  0.000000D+00 -0.205078D+00
   4 -0.971975D-02  0.000000D+00 -0.140297D-02  0.310339D-01
   5  0.000000D+00 -0.386160D-01  0.000000D+00  0.000000D+00  0.344457D-02
   6  0.288317D-01  0.000000D+00  0.358125D-01 -0.478043D-01  0.000000D+00
   7 -0.818744D+00  0.000000D+00  0.926556D-01 -0.213142D-01  0.000000D+00
   8  0.000000D+00  0.792588D-01  0.000000D+00  0.000000D+00  0.351710D-01
   9  0.624213D-01  0.000000D+00  0.169265D+00  0.492072D-01  0.000000D+00
            6          7          8          9
   6 -0.305419D-02
   7  0.189725D-01  0.840058D+00
   8  0.000000D+00  0.000000D+00 -0.114430D+00
   9 -0.327583D-01 -0.111628D+00  0.000000D+00 -0.136507D+00

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