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gauss 计算自由能讨论系统稳定性，如何计算
评审要求计算吉布斯自由能讨论系统稳定性，该找到哪些能量，进行计算呢？ 这是评审意见： The way the authors define their "binding energies of the clusters" (Page 3, equations 1-3) indicate that they simply mean the fragmentation energies. Since the authors have the frequency calculations available at hand, the zero-point energy corrections, thermal corrections and the entropy contributions should be also accounted for. By doing so, the authors will calculate the Gibbs free energies of the fragmentation reactions and this will allow them to judge the stability of their species (against fragmentation) in a more proper way. Hence, the authors should discuss the stability of their systems in terms of <DELTA>G.
我是采用B3lyp进行opt和freq，用mp2计算的单点能，我从网上查到说自由能是单点能加上零点能修正再加上gibbs自由能修正，那么能不能通过计算反应前后化合物的自由能就能计算ΔG。而不用ΔG=ΔH－TΔS 这个公式，这个公式里比较复杂还要计算内能，热能还有pv等等，还有温度，我在计算时并没有设置温度，那gauss里面是有温度的默认值吗？而且里面的内能输出文件中是哪一个呢？我比较倾向与第一种方法，所以，请高手指点一下。多谢了。
Zero-point correction= 0.030631 (Hartree/Particle)
Thermal correction to Energy= 0.040359
Thermal correction to Enthalpy= 0.041303
Thermal correction to Gibbs Free Energy= -0.007907
Sum of electronic and zero-point Energies= -723.260969
Sum of electronic and thermal Energies= -723.251241
Sum of electronic and thermal Enthalpies= -723.250297
Sum of electronic and thermal Free Energies= -723.299507
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发表于 Post on 2016-3-28 11:17:10
@sobereva 老师，求您指教一下：
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