Molecular orbital calculations

[gtg194]

Hi,

I need to calculate and visualize molecular orbitals (HOMOs) of few simple organic molecules (may be using DFT method). The molecules are positivly charged.
Can anybody please help me with this calculations?

 

[PerennialII]

Hi gtg194, if you still need help with this could you elaborate a bit on the specifics of your problem and what you're aiming at (are you working on "just" a tutorial or something a bit larger scale, what kind of resources you've available for the computations etc.)?

 

[charng]

I am familiar with molecular orbital calculations and their importance in understanding the electronic structure of molecules. DFT (Density Functional Theory) is a widely used method for performing these calculations and visualizing molecular orbitals. It is a powerful tool that can provide valuable insights into the properties and behavior of organic molecules.

In order to calculate the HOMOs (highest occupied molecular orbitals) of positively charged molecules, it is important to first determine the overall charge of the molecule. This can be done by considering the number of protons and electrons in the molecule. Once the charge is determined, the DFT method can be used to calculate the electronic structure of the molecule and visualize the HOMOs.

There are various software programs and online tools available that can assist with these calculations. I recommend consulting with a computational chemist or utilizing a reliable software program to ensure accurate and reliable results. Additionally, it may be helpful to consult literature or previous studies on similar molecules to guide the calculations and interpretation of results.

I hope this information helps you in your research. Best of luck with your calculations.