以下是COSMO-RS方法中ADF Combi 1998参数集的具体参数，其他参数集数值有所不同，类似修改即可。
参数集的数据值，可以在SCM → COSMO-RS → Method → Parameters中看到。如果Method → 选择的是COSMO-RS，则列出COSMO-RS的相关参数集，如果选择的是COSMO-SAC，则列出COSMO-SAC相关的参数集。用户选择不同的参数集名字，即可看到对应参数列表数值的变化。
settings.input.CRSParameters.rav = 0.415 settings.input.CRSParameters.aprime = 1515.0 settings.input.CRSParameters.fcorr = 2.812 settings.input.CRSParameters.chb = 8850.0 settings.input.CRSParameters.sigmahbond = 0.00849 settings.input.CRSParameters.aeff = 7.62 settings.input.CRSParameters.Lambda = 0.129 settings.input.CRSParameters.omega = -0.217 settings.input.CRSParameters.eta = -9.91 settings.input.CRSParameters.chortf = 0.816 settings.input.CRSParameters.HB_HNOF = "" # hb for only H,N,O,F # settings.input.CRSParameters.HB_ALL = "" # hb for all elements #settings.input.CRSParameters.HB_TEMP = "" # temperature-dependent H-bond settings.input.CRSParameters.HB_NOTEMP = "" # non-temperature-dependent H-bond #settings.input.CRSParameters.COMBI2005 = "" # default combinatorial term settings.input.CRSParameters.COMBI1998 = "" # Dispersion parameters settings.input.Dispersion.H = -0.0346 settings.input.Dispersion.C = -0.0356 settings.input.Dispersion.N = -0.0225 settings.input.Dispersion.O = -0.0322 #settings.input.Dispersion.F = -0.026 #settings.input.Dispersion.Si = -0.04 #settings.input.Dispersion.P = -0.045 #settings.input.Dispersion.S = -0.052 settings.input.Dispersion.Cl = -0.0487 #settings.input.Dispersion.Br = -0.055 #settings.input.Dispersion.I = -0.062 # Technical and accuracy parameters settings.input.Technical.rsconv = 1e-7 settings.input.Technical.maxiter = 10000 settings.input.Technical.bpconv = 1e-6 settings.input.Technical.bpmaxiter = 40 settings.input.Technical.solconv = 1e-5 settings.input.Technical.solmaxiter = 40 settings.input.Technical.solxilarge = 0.99 settings.input.Technical.ehdeltaT = 1.0
注意其中#之后的内容表示注释，不被执行，因此可以删除或者保留均可，也不受格式限制。
找到脚本中settings.input.method = 这一行，然后在后面加插入上述内容即可。
但是要注意，上述内容必须与settings.input.method = 这一行的行首对齐，因为Python通过空格数量来确定逻辑关系。例如example4_eutectic.py，如果改为使用COSMO-RS中的ADF Combi 1998参数集，则可以在原来脚本：
import os import matplotlib.pyplot as plt from scm.plams import * database_path = os.getcwd() database_path=database_path+'/coskf-DES/' init() #suppress plams output config.log.stdout = 0 def calc_xt_curves(method,files,t_range,steps,tm,hfus): s=Settings # initialize settings object settings = Settings() settings.input.property._h = 'SOLUBILITY' settings.input.method = method 后续省略
后面追加上述内容，追加后变为：
import os import matplotlib.pyplot as plt from scm.plams import * database_path = os.getcwd() database_path=database_path+'/coskf-DES/' init() #suppress plams output config.log.stdout = 0 def calc_xt_curves(method,files,t_range,steps,tm,hfus): s=Settings # initialize settings object settings = Settings() settings.input.property._h = 'SOLUBILITY' settings.input.method = method settings.input.CRSParameters.rav = 0.415 settings.input.CRSParameters.aprime = 1515.0 settings.input.CRSParameters.fcorr = 2.812 settings.input.CRSParameters.chb = 8850.0 settings.input.CRSParameters.sigmahbond = 0.00849 settings.input.CRSParameters.aeff = 7.62 settings.input.CRSParameters.Lambda = 0.129 settings.input.CRSParameters.omega = -0.217 settings.input.CRSParameters.eta = -9.91 settings.input.CRSParameters.chortf = 0.816 settings.input.CRSParameters.HB_HNOF = "" # hb for only H,N,O,F # settings.input.CRSParameters.HB_ALL = "" # hb for all elements #settings.input.CRSParameters.HB_TEMP = "" # temperature-dependent H-bond settings.input.CRSParameters.HB_NOTEMP = "" # non-temperature-dependent H-bond #settings.input.CRSParameters.COMBI2005 = "" # default combinatorial term settings.input.CRSParameters.COMBI1998 = "" # Dispersion parameters settings.input.Dispersion.H = -0.0346 settings.input.Dispersion.C = -0.0356 settings.input.Dispersion.N = -0.0225 settings.input.Dispersion.O = -0.0322 #settings.input.Dispersion.F = -0.026 #settings.input.Dispersion.Si = -0.04 #settings.input.Dispersion.P = -0.045 #settings.input.Dispersion.S = -0.052 settings.input.Dispersion.Cl = -0.0487 #settings.input.Dispersion.Br = -0.055 #settings.input.Dispersion.I = -0.062 # Technical and accuracy parameters settings.input.Technical.rsconv = 1e-7 settings.input.Technical.maxiter = 10000 settings.input.Technical.bpconv = 1e-6 settings.input.Technical.bpmaxiter = 40 settings.input.Technical.solconv = 1e-5 settings.input.Technical.solmaxiter = 40 settings.input.Technical.solxilarge = 0.99 settings.input.Technical.ehdeltaT = 1.0 后续省略
COSMO-SAC参数集的如下变量名字与COSMO-RS参数集的变量名字不同，这里列出一个范本，用户可以类似使用。
settings.input.SACParameters.aeff = 6.4813 settings.input.SACParameters.fdecay = 0.0 settings.input.SACParameters.sigma0 = 0.01233 settings.input.SACParameters.rn = 0.0 settings.input.SACParameters.qn = 79.532 settings.input.SACParameters.aes = 7877.13 settings.input.SACParameters.bes = 0.0 settings.input.SACParameters.cohoh = 5786.72 settings.input.SACParameters.cotot = 2739.58 settings.input.SACParameters.cohot = 4707.75 settings.input.SACParameters.rav = 0.51 settings.input.SACParameters.qs = 0.57 settings.input.SACParameters.rhbcut = 0.0 settings.input.SACParameters.omega = 0.0 settings.input.SACParameters.eta = 0.0 settings.input.SACParameters.HB_NOTEMP = "" # non-temperature-dependent H-bonding (default) # settings.input.SACParameters.HB_TEMP = "" # temperature-dependent H-bonding # Epsilon Constants settings.input.Epsilon.H = 338.13 settings.input.Epsilon["C.sp3"] = 29160.92 settings.input.Epsilon["C.sp2"] = 30951.83 settings.input.Epsilon["C.sp"] = 20685.98 settings.input.Epsilon["N.sp3"] = 23488.54 settings.input.Epsilon["N.sp2"] = 22663.38 settings.input.Epsilon["N.sp"] = 6390.40 settings.input.Epsilon["O.sp3-H"] = 8527.06 settings.input.Epsilon["O.sp3"] = 8484.38 settings.input.Epsilon["O.sp2"] = 6736.85 settings.input.Epsilon["O.sp2-N"] = 12145.28 settings.input.Epsilon.F = 8435.13 settings.input.Epsilon.P = 82512.21 settings.input.Epsilon.S = 56067.81 settings.input.Epsilon.Cl = 45065.19 settings.input.Epsilon.Br = 62947.83 settings.input.Epsilon.I = 105910.88 # Technical and accuracy parameters settings.input.Technical.sacconv = 1e-7 settings.input.Technical.maxiter = 10000 settings.input.Technical.bpconv = 1e-6 settings.input.Technical.bpmaxiter = 40 settings.input.Technical.solconv = 1e-5 settings.input.Technical.solmaxiter = 40 settings.input.Technical.solxilarge = 0.99 settings.input.Technical.ehdeltaT = 1.0