Mahnaz Shahabi Ch.M

2 Questions 1 Answers 0 Followers

Questions related from Mahnaz Shahabi Ch.M

What is the problem with the opening output file of gaussian program?

I optimized the complexes with this command: opt=(z-matrix,maxcyc=350) m062x/6-31g* scrf=(solvent=water,read,pcm), and now I want to extract the HOMO and LUMO energies. but the GaussView can not...

04 January 2017 7,467 10 View

Cp.x in quantum espressso

Dear QE users and developers, Recently, I have performed NVE simulation using cp.x for CO2 molecule adsorption on surface graphene. After 0.8 ps simulation, I checked the conservation of Econt...

01 January 1970 7,500 0 View