Suvendu Paul

9 Questions 14 Answers 0 Followers

Questions related from Suvendu Paul

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...

10 October 2018 2,203 3 View

During optimization of a matal-probe complex, the bonds among metal ion and donar atoms are vanished in the output file. Is it common?

I constructed an input file of metal ion bound probe. I added all the co-ordinate bonds as single bond and run the input file in Gaussian. But, in the output file, I got a structure where all the...

12 December 2017 2,101 4 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...

12 December 2017 5,122 4 View

How to calculate volume of a organic molecule in Gaussian?

I want to calculate the volume of a fluorescent probe and it's metal complex in Gaussian . What is the keyword to include in input file?

11 November 2017 7,345 5 View

What are the keywords in Gaussian 09 to calculate RDG coloured plot with VDW effect and 2D plot to calculate the non-covalent interactions?

I want to calculate RDG colour plot with VDW effect and 2D graphical plot to observe the non-covalent interactions like hydrogen bond, steric effect and van der Waalls forces in Multiwfn...

10 October 2017 5,194 3 View

How to include M06-2X in Gaussian 09 Revision A? It is not included in the theoretical model list. How to add this model?

I want to study some non -covalent interactions. Hence, I want to include M06-2X theoretical model instead of B3LYP. But, in my Gaussian it is not available. How, to include or add it in Gaussian?

07 July 2017 4,302 8 View

How would I calculate IRC of a bimolecular reaction using gaussian? I want to know the steps involved with sample input files?

I want to calculate the IRC of a bi-molecular reaction. The reactants are two beta-carboline type molecule and there occurs a proton transfer. Please inform the steps involved with sample input files.

12 December 2015 2,999 3 View

How do I get the vertical excitation energy of a fluoride sensor in solutions theoretically using GAUSSIAN?

Actually I want to know the details method and sample input files. How the energy is calculated after getting the output file. I have already followed the SCRF keyword guideline given by GAUSSIAN....

08 August 2015 6,472 0 View

Which is the best basis set, theoretical model for hydrogen bond claculation using Gaussian?

I am working with a hydrogen bond receptor theoretically. Actually, I want to find IR, NMR, NBO charge, HOMO-LUMO energy gap, BSSE correction, PES scan, Theoretical fluorescence spectra using...

08 August 2015 4,134 17 View