Suvendu Paul

4 Questions 12 Answers 0 Followers

Questions related from Suvendu Paul

What specification should I include for a paricular solvent mixture with SCRF=SMD solvation to study molecule/ion/metal complex with Gaussian 09?

I want to calculate few thermodynamic properties of a molecule/ion/metal complex in 5:1(acetonitrile: water) solvent mixture using solvent model density solvation model with Gaussian 09. What is...

13 November 2018 9,426 2 View

I observed researchers are using different basis set to optimize and calculate HOMO-LUMO of organometallics. Which one is appropiate?

In top international Chemistry publications, I observed few are using LANL2DZ for both the metal and other atoms, few are using 6-311g type basis set for both the metal and other atoms and few are...

21 December 2017 2,534 4 View

How to calculate Theoretical fluorescence spectra using Gaussian?

Please anyone upload input files of the steps to calculate theoretical fluorescence spectra using Gaussian. It may be for indole....

09 March 2017 4,194 5 View

Is is possible to optimise a molecule in a mixed solvent (Acetonitrile- Water) using Gaussian 09W?

I have made some experimental calculation in acetonitrile water mixture solvent. Now, I want to calculate optimization, frequency, NMR, UV , NBO charge and excited state properties theoretically...

05 March 2016 6,070 7 View