Yeonsig Nam

3 Questions 4 Answers 0 Followers

Questions related from Yeonsig Nam

How to compute transition dipole moment between vibronic state??

Hi everyone, Does anyone know how to compute transition dipole moment (TDM) between vibronic state using Molpro, Molcas, or Gaussian? An example is to compute TDM between v=1 at the ground state...

07 July 2023 1,282 3 View

How to split charge density of spin up & down from PARCHG/CHGCAR file (VASP)?

I have a question on splitting charge density of PARCHG/CHGCAR file into spin up and spin down part. As I know the structure of both PARCHG/CHGCAR files are like the following: 1. atomic...

20 March 2018 6,023 7 View

Is it possible to perform a molecular dynamics simulation such as ion bombardment using VASP?

I know it is possible to do molecular dynamics but I haven't seen dynamic simulation like ion bombardment. I have googled it but coulnd't find at all... How can i set a velocity and direction of...

23 February 2016 7,610 4 View