Shermo：計算氣相分子配分函數和熱力學數據的簡單程序
2020-May-19注：本文對應的是Shermo 1.0版，此程序已經完全沒有意義了，因為后來筆者發布了Shermo 2.0版，介紹見《使用Shermo結合量子化學程序方便地計算分子的各種熱力學數據》（http://www.shanxitv.org/552）。2.0版比1.0版好用、強大、靈活得多得多得多，是日常量子化學研究者計算分子熱力學數據離不開的工具。
用過Gaussian的人都知道Freq任務會輸出一堆熱力學數據，但真正搞懂這些量到底怎么算出來的人不多。于是筆者開發了一個既有實用意義也有教學意義的Shermo程序（名字由來是Sob+Thermo）。
基于給定的諧振頻率、慣性矩、溫度、壓力、原子質量、轉動對稱數等信息，Shermo程序可以輸出分子配分函數和理想氣體近似下的每mol的內能、焓、熵、自由能、熱容，并且平動、轉動、振動和電子貢獻會獨立輸出，每種振動模式的貢獻也能獨立輸出（這一點很有意義，能很方便直觀地考察各個振動模式對熱力學數據的影響）。
Shermo由Fortran編寫，代碼簡潔易懂，也很適合學習熱力學計算之用，以加深對概念的理解。程序附帶了寫得極為清楚的文檔，里面有所有數據的計算公式，和源代碼一對照就能透徹搞懂這些量是怎么算的了。
下載鏈接：http://www.shanxitv.org/soft/Shermo.rar
壓縮包里包含Windows版可執行程序、源代碼、文檔、示例輸入文件以及與之對應的Gaussian freq任務的輸出文件。
如果你的研究中使用了本程序，請這樣引用：Tian Lu, Shermo program, http://www.shanxitv.org/315 (accessed month day, year)
Shermo: A utility to calculate various thermodynamic properties
Programmed by Sobereva (sobereva@sina.com)
First release: 2015-Dec-26
Temperature(K): 298.150
Pressure(Atm): 1.000
Rotational symmetry number: 6
Note: This is a non-linear molecule
Moments of inertia: 22.457510 90.665730 90.665730 amu*Bohr^2
Rotational constant: 80.362480 19.905440 19.905440 GHz
Rotational temperature: 3.856786 0.955309 0.955309 K
Spin multiplicity: 1
The number of atoms: 8
The number of frequencies: 18
Atom: 1 Mass: 12.000 amu
Atom: 2 Mass: 1.008 amu
Atom: 3 Mass: 1.008 amu
Atom: 4 Mass: 1.008 amu
Atom: 5 Mass: 12.000 amu
Atom: 6 Mass: 1.008 amu
Atom: 7 Mass: 1.008 amu
Atom: 8 Mass: 1.008 amu
Total mass: 30.046980 amu
Note: Only for translation motion, contribution to CV and U are different to CP
and H, respectively
======= Translation =======
Translational q(T): 0.389858E+31
Translational q(T)/N: 0.647375E+07
Translational U(T): 0.888728 kcal/mol
Translational H(T): 1.481213 kcal/mol
Translational CV: 2.980807 cal/mol/K
Translational CP: 4.968012 cal/mol/K
Translational S(T): 36.133874 cal/mol/K
========= Rotation ========
Rotational q(T): 0.810623E+03
Rotational U(T): 0.888728 kcal/mol
Rotational CV: 2.980807 cal/mol/K
Rotational S(T): 16.290714 cal/mol/K
======== Vibration ========
Mode Wavenumber Freq Vib. Temp. q(V=0) q(BOT)
cm^-1 GHz K
1 312.37 0.9365E+04 449.43 1.284493 0.604507
2 827.24 0.2480E+05 1190.22 1.018810 0.138433
3 827.24 0.2480E+05 1190.22 1.018810 0.138432
4 1005.19 0.3013E+05 1446.24 1.007885 0.089144
5 1225.75 0.3675E+05 1763.58 1.002706 0.052087
6 1225.76 0.3675E+05 1763.59 1.002706 0.052087
7 1417.66 0.4250E+05 2039.69 1.001070 0.032728
8 1439.90 0.4317E+05 2071.69 1.000961 0.031015
9 1516.70 0.4547E+05 2182.19 1.000663 0.025761
10 1516.70 0.4547E+05 2182.20 1.000663 0.025761
11 1521.35 0.4561E+05 2188.88 1.000648 0.025473
12 1521.35 0.4561E+05 2188.89 1.000648 0.025473
13 3043.61 0.9125E+05 4379.08 1.000000 0.000647
14 3044.76 0.9128E+05 4380.72 1.000000 0.000645
15 3099.30 0.9291E+05 4459.20 1.000000 0.000565
16 3099.30 0.9291E+05 4459.20 1.000000 0.000565
17 3123.19 0.9363E+05 4493.57 1.000000 0.000534
18 3123.19 0.9363E+05 4493.57 1.000000 0.000534
Mode Wavenumber ZPE U(T)-U(0) U(T) CV(T) S(T)
cm^-1 kcal/mol kcal/mol kcal/mol cal/mol/K cal/mol/K
1 312.373 0.447 0.254 0.701 1.650 1.350
2 827.245 1.183 0.044 1.227 0.607 0.186
3 827.245 1.183 0.044 1.227 0.607 0.186
4 1005.188 1.437 0.023 1.460 0.372 0.092
5 1225.753 1.752 0.009 1.762 0.189 0.037
6 1225.756 1.752 0.009 1.762 0.189 0.037
7 1417.658 2.027 0.004 2.031 0.100 0.017
8 1439.897 2.058 0.004 2.062 0.092 0.015
9 1516.703 2.168 0.003 2.171 0.071 0.011
10 1516.703 2.168 0.003 2.171 0.071 0.011
11 1521.351 2.175 0.003 2.178 0.070 0.011
12 1521.353 2.175 0.003 2.178 0.069 0.011
13 3043.615 4.351 0.000 4.351 0.000 0.000
14 3044.757 4.353 0.000 4.353 0.000 0.000
15 3099.303 4.431 0.000 4.431 0.000 0.000
16 3099.303 4.431 0.000 4.431 0.000 0.000
17 3123.188 4.465 0.000 4.465 0.000 0.000
18 3123.190 4.465 0.000 4.465 0.000 0.000
Vibrational q(V=0): 0.135737E+01
Vibrational q(BOT): 0.464776E-34
Vibrational ZPE: 0.074930 a.u. 47.019 kcal/mol 196.729 kJ/mol
Vibrational U(T)-U(0): 0.404393 kcal/mol
Vibrational U(T): 47.423838 kcal/mol
Vibrational CV(T): 4.085798 cal/mol/K
Vibrational S(T): 1.963524 cal/mol/K
======== Electron spin ========
Note: Thermal excitation of electronic states is not taken into account, so ele
ctronic contribution to CV and U are zero
Electronic q: 1.000000
Electronic S: 0.000000 cal/mol/K
===========================
========== Total ==========
===========================
Total q(V=0): 0.428966E+34
Total q(BOT): 0.146882E+00
Total q(V=0)/N: 0.712315E+10
Total q(BOT)/N: 0.243904E-24
Total CV(T): 10.047412 cal/mol/K
Total CP(T): 12.034617 cal/mol/K
Total S(T): 54.388112 cal/mol/K
Thermal correction to U(T): 49.201 kcal/mol 0.078407 a.u.
Thermal correction to H(T): 49.794 kcal/mol 0.079351 a.u.
Thermal correction to G(T): 33.578 kcal/mol 0.053510 a.u.