Nayim Sepay

4 Questions 64 Answers 0 Followers

Questions related from Nayim Sepay

How do I calculate the frontier molecular orbitals (HOMOs and LUMOs), energy gap (ΔE) and also other parameters of a molecule?

Specifically, for HOMO, LUMO, energy gap (ΔE) and molecular electrostatic potential calculations, what are the actual methods in DFT? Can I get it through optimized file or need anything else. As...

07 February 2022 8,613 4 View

Can anybody help me about DOCKING of DNA by autodock4?

I can not make flexible and rigid.pdbqt files of DNA. I can not select sugar and nucleotides separately .

01 January 2015 874 5 View

How can I calculate NICS, NICSiso, NICS(1), NICS(1)zz, NICSzz,NICS(1)zz, LMO-NICS and CMO-NICS with gauss view 5 for a nonplanner molecule using DFT?

Can any body help me for NICS, NICSiso, NICS(1), NICSpizz, NICSzz,NICS(1)zz, LMO-NICS and CMO-NICS calculations with gauss view 5.0.8 or any other way? Actually, I need to calculate NICS for pi...

16 December 2014 2,984 7 View

Why in DFT or HF calculation of very small molecules am I facing error 2070 at my gaussain 09W?

I am facing the problem when I was going to optimise the frequency of ethane molecule under HF methods using 6-31G basis set. Can anybody help me in this case?

06 November 2014 9,122 4 View