Anyway, I learnt some basic computational calculations from my senior XH today. He is really patient in guiding me as I am basically a computer idiot. I realized that I need to adopt to a completely new platform known as Linux. It's pretty tough for a start but I got the hang of the starting part at the end of the day. It's quite interesting as it demostrates how experiments and theory agrees well. My greatest achievement today is to calculate the MO of propene and benzene. The main ones are shown below:
HOMO & LUMO of propene:
Main MOs of benzene:
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