Mridula Guin

2 Questions 2 Answers 0 Followers

Questions related from Mridula Guin

How to perform solvent phase calculation using n-octanol as solvent in Gaussian?

Hello Everyone I am trying to perform a solvent phase calculation using n-octanol in Gaussian CPCM model. In Gaussian website I find the following information: SPECIFYING THE SOLVENT The solvent...

27 June 2023 2,707 0 View

How to calculate photovoltaic properties from DFT calculation?

Can anyone help me understanding the calculation of photovoltaic properties from DFT calculation? After going through several research paper I am not able to understand how to get the data from...

03 October 2021 6,537 1 View