Suvendu Paul

8 Questions 24 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 9,438 2 View

How to solve the problem with stabiltiy calculation with the message "The wavefunction has an internal instability."?

After optimization of a molecule/atom/ion, the stability calculation output shows the following message "The wavefunction has an internal instability." Definitely, the optimization did not reached...

25 October 2018 7,693 3 View

How I can get the theoretical powder XRD pattern of an aromatic acid-base adduct from Gaussian output file?

I have extracted an aromatic acid-base adduct. I have also examined the powder XRD pattern of the adduct. Then, to compare the pattern with the theoretical powder XRD pattern, I optimized the...

06 April 2018 5,165 0 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 2,598 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 4,206 5 View

How to calculate the polazabity of a molecule using Gaussian? Suggest any tutorial or article so that I can understand the utility of polarizabilty.

Give me the keyword and detailed methodology so that I can calculate the polarizabilty of a molecule using Gaussian. Also, suggest me some articles where polarizabity have been utilized.

08 March 2017 286 3 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 6,085 7 View

How can I get the potential energy surface using DFT scan keyword?

Actually I want the 3D picture generated from PES with proper range of bond length or bond angle? I have tried various times with taking two hydrogen bond (one is forming and the other is breaking...

13 August 2015 1,468 10 View