I know "SCRF=CPM or CPCM" is the keyword for implicit solvation model. But i could not find how to perform explicit solvation.
Hi, in order to get an idea, have a look at Wiki both implicit and explicit solvent models are concisely explained;
https://en.wikipedia.org/wiki/Solvent_models
You can make a system that may contain any number of atoms, cations, anions, water and/or other solvents. This is an explicit model. Then you can calculate an "energy" for the system by any means, either classical or quantum mechanics, or mix of these.
If you want to compare the experimental free energy of solvation, some corrections would be needed. SCRF keyword activates the calculation.
Hi,
The wikipedia page sent by Yusuke Tamura explains it well. In short, there is no keyword for explicit salvation, you must include the solvent molecules.
Thanks you all!
So you mean when i use SCRF= water (Implicit)
While SCRF=Methanol but the water molecule is already in the input file "Explicit" ???
I don't want playing with words too much, but if your "molecule" is a hydrated Na ion, [Na(H2O)6]+, and if you calculate with SCRF=Methanol, then you get a methanol solvation energy of a hydrated Na ion. In this calculation the solvent methanol is treated implicitly.
If with SCRF=Water, you get a hydration energy of a hydrated Na ion. Here, six water molecules in the first hydration shell is treated explicitly but the other water molecules in the second hydration shell and outer shells are implicit. The concept of "hydration" can be found in many text books and also in Wiki;
https://en.wikipedia.org/wiki/Metal_ions_in_aqueous_solution
have fun!
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