Aman Jindal

2 Questions 2 Answers 0 Followers

Questions related from Aman Jindal

Why is proton NMR peak observed for a deuterated atom in Gaussian ?

I calculated the NMR spectra (post-optimization) for ethylene glycol (HOCH2CH2OH) and the deuterated one (HOCD2CD2OH) in Gaussian09 using DFT (BLYP/6-311++G(d,p)). I have attached the input and...

31 August 2017 9,509 3 View

Does anyone know how to do NPT simulation in CPMD, any proper refernces ?

I have done wavefunction optimization and NVT simulation, but during NPT I am getting error and infact it's not printing box dimensions as well.

21 June 2016 8,300 6 View