基于fch中的Hessian矩陣計算振動頻率的簡單程序Hess2freq
基于fch中的Hessian矩陣計算振動頻率的簡單程序Hess2freq
文/Sobereva @北京科音 2016-May-27
寫了個教學目的的程序Hess2freq，可以讀取fch中的Hessian矩陣來計算諧振頻率和正則坐標。給了非常易讀的源代碼，而且文檔里把用到的公式和原理都詳細介紹了，對想了解振動分析原理和細節的人應該會很有益。
下載地址：Hess2freq
輸出例子：
Hess2freq: Load Hessian from .fch file and then compute harmonic frequencies
Programmed by Sobereva (Sobereva@sina.com)
Release date: 2016-May-27
The number of atoms: 4
The number of vibrational modes: 6
Atomic masses:
12.000000 1.007825 1.007825 15.994915
************ Force constant matrix (i.e mass-weighted Hessian) ************
1 2 3 4 5
1 0.918452D-01 0.427913D-01 0.170607D-05 0.235189D-01 -0.105091D-02
2 0.427913D-01 0.504781D-02 -0.520948D-05 -0.159298D-01 -0.181706D-01
3 0.170607D-05 -0.520948D-05 0.534475D-02 -0.499779D-05 -0.157484D-05
4 0.235189D-01 -0.159298D-01 -0.499779D-05 0.332464D-02 -0.708577D-02
5 -0.105091D-02 -0.181706D-01 -0.157484D-05 -0.708577D-02 0.510611D-01
6 -0.192394D-04 0.167567D-04 0.216766D-02 0.189037D-04 -0.886049D-06
7 -0.852345D-01 -0.332194D-01 0.279538D-04 -0.285394D-01 -0.259396D-02
8 -0.478064D-01 0.343795D-01 0.187013D-04 0.414582D-01 -0.178675D-01
9 0.506723D-04 0.711252D-05 -0.114972D-01 -0.112089D-05 0.343570D-05
10 -0.640613D-01 -0.247270D-01 -0.724008D-05 -0.140419D-01 0.334003D-02
11 -0.248003D-01 -0.844094D-02 0.213252D-06 0.516973D-02 0.740654D-02
12 -0.936792D-05 -0.147931D-05 -0.228756D-02 -0.134884D-06 0.724064D-06
6 7 8 9 10
1 -0.192394D-04 -0.852345D-01 -0.478064D-01 0.506723D-04 -0.640613D-01
2 0.167567D-04 -0.332194D-01 0.343795D-01 0.711252D-05 -0.247270D-01
3 0.216766D-02 0.279538D-04 0.187013D-04 -0.114972D-01 -0.724008D-05
4 0.189037D-04 -0.285394D-01 0.414582D-01 -0.112089D-05 -0.140419D-01
5 -0.886049D-06 -0.259396D-02 -0.178675D-01 0.343570D-05 0.334003D-02
6 0.865363D-03 0.273490D-04 -0.423721D-04 -0.466045D-02 0.505424D-05
7 0.273490D-04 0.336434D+00 0.848079D-01 -0.147836D-03 -0.345946D-02
8 -0.423721D-04 0.848079D-01 -0.715275D-01 -0.133212D-04 0.971329D-02
9 -0.466045D-02 -0.147836D-03 -0.133212D-04 0.247107D-01 -0.649994D-05
10 0.505424D-05 -0.345946D-02 0.971329D-02 -0.649994D-05 0.598807D-01
11 -0.365557D-05 0.813642D-02 -0.733868D-02 -0.367918D-05 0.181410D-01
12 -0.924923D-03 0.603159D-05 -0.221842D-05 0.492551D-02 0.663398D-05
11 12
1 -0.248003D-01 -0.936792D-05
2 -0.844094D-02 -0.147931D-05
3 0.213252D-06 -0.228756D-02
4 0.516973D-02 -0.134884D-06
5 0.740654D-02 0.724064D-06
6 -0.365557D-05 -0.924923D-03
7 0.813642D-02 0.603159D-05
8 -0.733868D-02 -0.221842D-05
9 -0.367918D-05 0.492551D-02
10 0.181410D-01 0.663398D-05
11 0.729420D-02 0.165643D-05
12 0.165643D-05 0.977187D-03
Diagonalization passed
************ Normal coordinates (columns) ************
1 2 3 4 5
1 0.0666 0.0130 0.0000 0.0513 0.4179
2 -0.1089 0.1194 -0.0000 -0.0833 0.1751
3 -0.0000 0.0001 0.1312 -0.0000 0.0001
4 -0.3936 -0.9639 0.0004 -0.1564 0.1945
5 0.0303 -0.0534 0.0001 0.9406 -0.2801
6 0.0004 0.0001 0.1834 0.0000 -0.0000
7 -0.1713 0.0346 -0.0005 0.0914 0.7221
8 0.8931 -0.2116 -0.0001 -0.2670 0.0714
9 -0.0001 -0.0004 -0.9730 0.0000 -0.0002
10 -0.0144 0.0488 -0.0000 -0.0344 -0.3713
11 0.0235 -0.0729 0.0000 0.0200 -0.1182
12 0.0000 -0.0000 -0.0487 -0.0000 -0.0000
6
1 -0.1015
2 -0.0311
3 0.0000
4 -0.0689
5 -0.0080
6 0.0001
7 0.9710
8 0.2015
9 -0.0005
10 0.0193
11 0.0111
12 0.0000
The frequencies (cm-1) corresponding to overall translation and rotation:
-0.00997 0.01937 -0.05532 -12.87321 -15.76915 -19.42877
Harmonic vibrational frequencies:
Mode 1: -0.56590E+14 Hz -1887.64948 cm-1
Mode 2: 0.23453E+14 Hz 782.31259 cm-1
Mode 3: 0.27533E+14 Hz 918.38630 cm-1
Mode 4: 0.38543E+14 Hz 1285.65606 cm-1
Mode 5: 0.58055E+14 Hz 1936.50274 cm-1
Mode 6: 0.96313E+14 Hz 3212.64652 cm-1