# Good computer for running electronic structure calculations?

1. Dec 19, 2007

### christianjb

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?

2. Dec 19, 2007

### AFG34

4 gig of ram

also, im 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.

3. Dec 19, 2007

### christianjb

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.

4. Dec 19, 2007

### gravenewworld

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.

Last edited: Dec 19, 2007
5. Dec 19, 2007

### christianjb

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.

6. Dec 19, 2007

### gravenewworld

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.

7. Dec 19, 2007

### christianjb

Thanks for the help. I will do that.