Me, myself and I

I am a theoretical chemist with a post grad degree in Chemistry.

The existence of computational chemistry was made known to me during a lab session during my undergrad studies. It was not particularly exciting because it comprised solely of inputting the commands suggested by the lab manual. There was little understanding and it certainly wasn't stimulating but it was the first time I got to use the software Gaussian.

Since then, I've dabbled in different softwares with varying degrees of success. In general, I find Gaussian's method of solving the Schrodinger equation a little more time consuming than the other softwares using density functional theory (DFT). The results of Gaussian are theoretically more accurate but I would choose a slightly less accurate energy value for a significantly faster calculation. 

I have since accumulated a couple of years of experience in computational chemistry during grad school and I am still using them on a daily basis. I hope to highlight some important aspects of softwares that I have used in this website for new users.

Should you have any questions on the points discussed or the website in general, feel free to send me a tweet at @JohnHDchem or email me at johnhdchem@chemsimulations.com. 


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