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Topic: Computational chemistry resources for organic chemists?  (Read 2608 times)

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Offline Enantiomer

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Computational chemistry resources for organic chemists?
« on: November 29, 2013, 01:40:59 AM »
Hello all,

I am currently attempting to teach myself computational chemistry, however as I expected it is rather slow going.

My background in quantum chemistry is rather weak so I am struggling with some of the more 'pure math' portions of the texts with which I am reading. So my question is this:

Is there any good resources out there to teach computional (or even quant) chemistry to organic chemists?  I know that shortcuts can be deleterious to reseach, but I feel that it may help me to understand the more difficult concepts of dft/hf/etc. if I was taught it with a more simplistic text. 

Thanks for the help.

Offline spirochete

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Re: Computational chemistry resources for organic chemists?
« Reply #1 on: November 30, 2013, 12:24:12 AM »
I am a computational chemist with a weak quantum background. In my opinion it is going to be impossible for you to learn how to do computational chemistry without training from an expert. If you had the physical chemistry background it's maybe possible to teach yourself, but otherwise you seriously risk doing calculations that give you complete nonsense for output.

Even with the physical chemistry background it would be challenging, but then it might be possible to teach yourself.

Offline curiouscat

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Re: Computational chemistry resources for organic chemists?
« Reply #2 on: November 30, 2013, 01:21:57 AM »
Try the book by Leach. It's pretty good for an DIY  overview.

To some extent I agree with @spirochete. One problem is Computational Chem. has sort of stayed in a "research" stage for too long. Almost perennially. The choice of method / pseudopotential / force field etc. is still an art.

I know of no truly plug and play software that works.

I put a lot of the blame on the field itself. There are just too many codes & pseudopotentials & approaches floating around without much effort to cull the obscure & crappy & standardize on something that works well in an applied sense.

It's like every time you wanted to buy a car you have to pore over the transmission drawings to make sure your particular driving style won't make the gears grind. There's just too much glamour in designing exotic transmissions that work marginally better for some niche cases & hardly any money in evaluating real life use & settling on a compromise candidate that people can just use and get on with their lives.

Offline spirochete

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Re: Computational chemistry resources for organic chemists?
« Reply #3 on: November 30, 2013, 12:46:27 PM »
Another thing is that without training from an expert you are not going to understand what problems are completely intractable to study, and what problems can actually be tackled with computations. It's not always obvious.

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