How can I study a molecular system, for example, a molecule using a solvent rather than a gas phase using a certain function and a DFT theory? I mean when I want to calculate geometry optimization and frequency in solvent not in gas phase in Linux and by DFT, how can I add solvent to calculation?
Dear, Below is an example for using water as solvent.
There are two ways to do this:
Option-1. Using GaussView, if you have it follow this:
Click on calculation tab, a calculation setup window will appear, then click on the solvation tab. You'll see a option: Model, click on the drop down arrow.
Now, if you know which model you gonna use choose accordingly and if don't know choose default. After that another option will show up choose your desire solvent, leave the "Read additional Input untouched."
Option-2: Just add this keyword to your input file:
scrf=(solvent=water)
Hope This Helps
Regards
Ajay Khanna
Dear Ajay Khanna, tank you so much
Sure your answer very clear and useful, but do you mean I can add this keyword to input file in Linux below for example this keyword in file
Yes Dear, just add the key word SCRF=(solvent=water) after freq, it will look like this:
#P b3lyp/6-31g* opt freq SCRF=(solvent=water)
I think you are using older version of gaussian software, anyway this should work.
If you are new to Gaussian software and wants to use gaussian03 software use this book:
Exploring chemistry with electronic structure methods by James B. Foresman. Just google it you will find it.
This will help you get a command on common calculations using gaussian.
Hope this Helps
Regards
Ajay Khanna
- Badges
- Science topic