I have given Command for of acetic acid in solvent phase by the command using scrf=(smd,solvent=water)command. But in output i have no found Delta G solvation. What is the Correct Gaussian Command ?
Dear Gour,
The following is the command when using water as a solvent. In case you are using different solvent replace the ward "water" with the name of your solvent.
# B3LYP/6-311+G(d,p) SP SCF=Tight SCRF=(iefPCM,Read,Solvent=Water)
Hoping this will be helpful,
Rafik
To add to Rafik's comment: SCRF=SMD calculates the E of the solvated system. To get deltaG of solvation you have to perform two calculations: one in gas-phase and one using SMD model and then take the difference in those energies.
You can use g03default option with scrf keyword, then you can see the gas phase energy and solvation enegy in one table
Hope this help
You can use Gaussian 09 with the following keyword:
#b3lyp/6-31+g(d,p) scf=(maxcycle=300,direct,tight) density=current
SCRF=(PCM,SOLVENT=water,SMD,DoVacuum)
You can use following keyword:
#P B3LYP/6-31G(d)
# Opt scrf=(iefpcm,solvent=water)
# Gfinput IOP (3/124=3)
Anyone can show me how to calculate cavitation energy on Gaussian 09 please? I tried the keyword cav but I don't see the energy on log file. Appreciate so much if you can help. Thank you.
The popular solvent model should be used to be IEF-PCM. For example: #B3LYP/6-31+g(d,p) SCRF=(IEFPCM, solvent=water) opt test. Please refer to a outstanding book as follow: https://chemistry.fudan.edu.cn/_upload/article/files/81/27/040931c841b49c61ab6c2f7e144a/924bdd80-e6a1-40b5-8546-ab535bac2e92.pdf
- Badges
- Science topic