1. 在AMSinput中创建液体单分子结构，使用右下角齿轮（也可以右键点击齿轮，选择Mopac）初步优化
2. ADF模块选择参数：TASK → COSMO-RS Compound，保存并提交作业，运行完毕将生成*.coskf文件
3. SCM → COSMO-RS打开 COSMO-RS 模块，Compounds菜单 → Add Compound(s)导入该*.coskf文件
4. Properties → Pure Compound Properties，点击窗口中的➕，添加该分子
5. 点击Run按钮，右侧将生成性质列表，例如

脚本下载后需解压

脚本内容如下：

import pyCRS
import matplotlib.pyplot as plt

mol = pyCRS.Input.read_smiles("CCCCCCO")

prop_name = 'liquidviscosity'
pyCRS.PropPred.estimate(mol, temperatures=list(range(290,340,5)))
print("Results:", mol.properties_tdep[prop_name])

T=[293.15,298.15,303.15,308.15,313.15,318.15,323.15,328.15]
vis_exp=[5.35,4.55,3.90,3.36,2.91,2.54,2.33,1.97]
vis_exp=[x*1e-3 for x in vis_exp]
#data from https://doi.org/10.1021/je501133u

x,y = mol.get_tdep_values(prop_name)
unit = pyCRS.PropPred.units[prop_name]
plt.plot(x,y,'-',markerfacecolor='none',label='PropPredction')
plt.plot(T,vis_exp,'o',markerfacecolor='none',label='Exp')
plt.ylabel(f"vapor pressure ({unit})")
plt.xlabel("Temperature (K)")
plt.legend()
plt.show()