I am beginner in Gaussian 09.
Can it be possible to calculate the liquid phase calculation in Gaussian 09 instead of gas phase(as it uses to be default in G09)?
Let's say I have any liquid and want to do the calculation in that phase only so is there any additional things to add in the G09?
Solvation? Please explain?
Joaquim Mª Rius Bartra
Hello Verma,
There are two accepted ways include solvation. One option is with implicit solvent molecules (expensive, but useful depending on objective) and with dielectric constants.
In link there are all option for solvent. If there are specific question I will try to answer it.
I hope it helps you,
Joaquim Rius
http://www.gaussian.com/g_tech/g_ur/k_scrf.htm
1 votes
0 thanks
- Badges
- Science topic
More A. M. Verma's questions See All
Similar questions and discussions