Good computer for running electronic structure calculations?

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christianjb
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Hi-

We're thinking of purchasing Gaussian 03 for electronic structure calculations. I think the basic license only allows for it to be run on a single processor. Can anyone recommend a decent desktop <1500 dollars that will do a decent job at running electronic-structure?

I suspect that memory (RAM) is a heavy requirement. Any idea how much RAM to purchase?

Personally I'd like to go with a new iMac, but would it be suitable?
 
Chemistry news on Phys.org
get a quad core intel
4 gig of ram

also, I am not very familiar with electronic-structure calculations but maybe you can use graphic cards? I heard there was a russian group or company who were breaking codes with Nvidia 8800 series cards; it has nearly 1 teraflop of power.
 
We're not super computer geeks- so I doubt we'd work out how to mod a graphics card in lieu of RAM.

Also- I don't think our license will allow us to do multi-processor calculations, so I'm not sure if we can make use of 4 cores.
 
You will need a heavy duty computer. When I was studying comp. chem we used Macs. Mac Pro perhaps? You can customize it to try to get it into your price range. The more you try to save in $$ the longer it will take to do calculations. One processor? You will definitely need a high end comp then. We were running our calculations on 5 computers and even then, some of the higher quality basis sets took almost a week to run. I'm not comp. geek either so I don't know if there are other better options out there.
 
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gravenewworld said:
You will need a heavy duty computer. When I was studying comp. chem we used Macs. Mac Pro perhaps? You can customize it to try to get it into your price range. The more you try to save in $$ the longer it will take to do calculations. One processor? You will definitely need a high end comp then. We were running our calculations on 5 computers and even then, some of the higher quality basis sets took almost a week to run. I'm not comp. geek either so I don't know if there are other better options out there.

Thanks. You think an iMac would be a good start? To be honest- we're not going to be doing state of the art calculations- we just need a machine that will be reliable and user friendly. I'd be interested in knowing how much RAM to get.
 
christianjb said:
Thanks. You think an iMac would be a good start? To be honest- we're not going to be doing state of the art calculations- we just need a machine that will be reliable and user friendly. I'd be interested in knowing how much RAM to get.

Yeah Imac would be a good start. Not sure how much RAM you would need. The version of Gaussian you are using is much newer than the one I was using. Try calling up Gaussian and ask them. After all Gaussian is a steep purchase and I am sure they have experts there that would be more than happy to assist you.
 
gravenewworld said:
Yeah Imac would be a good start. Not sure how much RAM you would need. The version of Gaussian you are using is much newer than the one I was using. Try calling up Gaussian and ask them. After all Gaussian is a steep purchase and I am sure they have experts there that would be more than happy to assist you.

Thanks for the help. I will do that.