Shreyas Parbat

6 Questions 6 Answers 0 Followers

Questions related from Shreyas Parbat

Is the simulation of organic molecule along with metal cluster in Gaussian 09 possible?

Hello, I am working on the detection of pesticides with the help of Surface Enhanced Raman Spectroscopy (SERS) and I want to simulate an organic molecule along with the cluster of silver atoms....

24 February 2020 1,374 5 View

How to use checkpoint file as an input file in Gaussian software?

Hi. I am working on some organic molecules and performing simulations with the help of Gaussian software. But my jobs are not getting converged within 24 hours of walltime. I am producing a...

14 February 2020 5,421 4 View

How to obtain Raman Spectra using Quantum Espresso?

Hello! I am trying to get Raman spectra for some molecules using Quantum Espresso. I am able to run scf calculations successfully. But got stuck after that. My input and output file for ph.x is...

12 February 2020 7,312 2 View

How to do optimization and frequency analysis of two organic molecules simulataneously?

Hello, I am doing DFT simulations for various organic molecules using Gaussian 09 software. But some dyes are not getting optimized (showing error in the output file). Moreover, I want to obtain...

03 February 2020 5,514 8 View

How to avoid bond breaking of Organic molecule after optimization in GaussView 5.0.8?

Hi, I am working on an organic pesticide molecule, thiram. For DFT calculations, I have constructed a thiram molecule in GaussView 5.0.8 and submitted my job to Gaussian 09 working in Tyrone...

29 January 2020 1,888 4 View

How to create Ag nanocluster in GaussView 5.0.8?

Hi, I want to do DFT calculations for the interaction of dye with the Ag nanocluster using GAUSSIAN 09 software. I want to create an input file using GaussView 5.0.8. But unable to build an Ag...

24 January 2020 4,379 7 View