高斯计算溶剂化能.doc

关于用G09算溶剂化能的问题作者: 布丁3835 收录日期: 2009-10-15 发布日期: 2009-10-15我用G09计算DMSO在DMSO中的溶剂化能，输入文件的一部分如下，opt freq hf/6-31+g*scrf(read,pcm,solvent=dimethylsulfoxide)，这样计算出来的结果找不到DeltaG，也没看到相关能量，如G03中类似的能量形式Variational C-PCM results= (a.u.) = -551.544999 (a.u.) = -551.551263 (a.u.) = -551.551943 (a.u.) = -551.544233 (a.u.) = -551.551944Total free energy in solution:with all non electrostatic terms (a.u.) = -551.547465-(Unpolarized solute)-Solvent (kcal/mol) = -3.93(Polarized solute)-Solvent (kcal/mol) = -4.84Solute polarization (kcal/mol) = 0.48Total electrostatic (kcal/mol) = -4.36-Cavitation energy (kcal/mol) = 12.89Dispersion energy (kcal/mol) = -10.80Repulsion energy (kcal/mol) = 0.72Total non electrostatic (kcal/mol) = 2.81DeltaG (solv) (kcal/mol) = -1.55看了下g09的帮助文献，将输入改成opt freq hf/6-31+g*scrf(read,SMD,solvent=dimethylsulfoxide），结果在输出文件中出现了Keep R1 ints in memory in canonical form, NReq=22711753.Error on total polarization charges =0.02051SCF Done:E(RHF) =-551.571142309 A.U. after 9 cycles Convg= 0.8499D-08 -V/T =2.0010SMD-CDS (non-electrostatic) energy (kcal/mol) = -0.02(included in total energy above)我想请问一下SMD.=-0.02是不是g09算出来的溶剂化能，如果是的话，与G03的结果差得太大，如果不是的话，那该怎么写输入文件才能得到g09的溶剂化能？谢谢高手的指点作者：yytsnake那算水在以水为溶剂的体系中结果如何？作者：布丁3835算水的也差很多，我怀疑溶剂化能没找对，但是确实不知道该往哪里找了作者：yjcmwgk说实话我不喜欢scrf关键字我喜欢在溶质分子周围摆上一圈儿溶剂分子作者：yytsnake溶剂模型的算法肯定与不同量化算法有较大差别，以更加近似的方法计量溶剂与体系的作用。版主的设计才体现了溶剂分子或离子间的相对真实作用。虽然化学对量化计算有不良影响，但作为一个基础还是得先加加深。这样在使用量化讨论化学问题时，才能更加体会其奥秘之处。作者：布丁3835自己顶一下，期待大家的帮助作者：九层楼摘自G09 keyword scrf：EXAMPLESPCM Energy. In general, energy output from the default SCRF method appears in the normal way within the output file. For example, here are the sections of the output file containing the predicted energy from a Hartree-Fock and from an MP2 PCM calculation:Hartree-Fock SCRF calculation:SCF Done:E(RHF) =-99.4687828290 A.U. after 8 cycles Convg= 0.2586D-08 -V/T =2.0015MP2 SCRF calculation: E2 = -0.1192799427D+00EUMP2 = -0.99584491345297D+02The predicted energy in solution includes all computed corrections (unlike in Gaussian 03 output).【求助】大家算溶剂化能都用哪个能量啊(没找到DeltaG这一项啊) 输出文件的结果如下Variational C-PCM results= (a.u.) = -1450.171853 (a.u.) = -1450.207115Total free energy in solution:with all non electrostatic terms (a.u.) = -1450.195003-(Polarized solute)-Solvent (kcal/mol) = -22.13-Cavitation energy (kcal/mol) = 26.47Dispersion energy (kcal/mol) = -20.73Repulsion energy (kcal/mol) = 1.85Total non electrostatic (kcal/mol) = 7.60用DeltaG (solv)DeltaG (solv) =Totalelectrostatic energy + Total non electrostatic energy Totalelectrostatic energy = (Polarized solute) energy + Solvent+Solute polarizationenergyTotal non electrostatic energy= Cavitation energy + Dispersion energy+ Repulsion energy这个公式我推出来过，但这个输出文件中找不到Totalelectrostatic energy = (Polarized solute) energy + Solvent+Solute polarizationenergy 这些值，不知道为啥？我以前计算过的就有这些值Total free energy in solution:with all non electrostatic terms (a.u.) = -534.923370-(Unpolarized solute)-Solvent (kcal/mol) = -6.95(Polarized solute)-Solvent (kcal/mol) = -9.35Solute polarization (kcal/mol) = 1.30Total electrostatic (kcal/mol) = -8.05-Cavitation energy (kcal/mol) = 7.85Dispersion energy (kcal/mol) = -6.83Repulsion energy (kcal/mol) = 0.88Total non electrost