Respected sir. I only want to find ELumo-Ehomo eV gap, hardness eV HN, and vertical ionization potential eV VIP for few organic molecules. Like ciprofloxacin, norfloxacin, levofloxacin, hydroquinone, cathcol etc etc. Which is best and easiest method to find their values. I don't know anything about gaussian, but i understand your this video. Is there any online database with would help me? To find these values quickly, rather than learning whole process or using gaussian softwares?
@@dbinfotech Thank you so much. I am trying to get the band gap and plot the HOMO LUMO separately in vasp like charge density plot. How can I do it in VASP? If you could give some instruction that would be very helpful.
Thanks for knowledge Great Video , However I ask to you something. As you Know, Chem 3D software is making moleceler orbital calculation. I tried to the molecule in CHEM 3D software and HOMO-LUMO values are so different. Why?
Chem3D employs the MM2 force field for the purpose of minimizing the system. On the other hand, when utilizing Gaussian code, a Hybrid method-like B3LYP-is implemented for system minimization. It's worth noting that the Hybrid method surpasses the MM2 force field in terms of accuracy.
A force field is a computational approach employed to estimate the forces acting between atoms within molecules and, additionally, the forces between different molecules.
Thank you so much
Well come
Respected sir. I only want to find ELumo-Ehomo eV gap, hardness eV HN, and vertical ionization potential eV VIP for few organic molecules. Like ciprofloxacin, norfloxacin, levofloxacin, hydroquinone, cathcol etc etc. Which is best and easiest method to find their values. I don't know anything about gaussian, but i understand your this video. Is there any online database with would help me? To find these values quickly, rather than learning whole process or using gaussian softwares?
Hi, there no database, if you give authorship I will help to get done your work.
Ok
How to contact
You can contact from this mail: baskaransambath@outlook.com
You can also contact me from LinkedIn: www.linkedin.com/in/sambath-baskaran-b8324089?
0:14 what is the title of last video sir?
Great explanation! Can we do the HOMO LUMO calculations using VASP?
You can get Band gap of the system
@@dbinfotech Thank you so much. I am trying to get the band gap and plot the HOMO LUMO separately in vasp like charge density plot. How can I do it in VASP? If you could give some instruction that would be very helpful.
Which is this molecule?
Thanks for knowledge Great Video , However I ask to you something. As you Know, Chem 3D software is making moleceler orbital calculation. I tried to the molecule in CHEM 3D software and HOMO-LUMO values are so different. Why?
Chem3D employs the MM2 force field for the purpose of minimizing the system. On the other hand, when utilizing Gaussian code, a Hybrid method-like B3LYP-is implemented for system minimization. It's worth noting that the Hybrid method surpasses the MM2 force field in terms of accuracy.
A force field is a computational approach employed to estimate the forces acting between atoms within molecules and, additionally, the forces between different molecules.