Good computer for running electronic structure calculations?

In summary, the conversation discusses the purchase of Gaussian 03 for electronic structure calculations. The basic license only allows for single processor use, and the group is looking for a desktop under $1500 that can handle the calculations. Memory (RAM) is mentioned as a heavy requirement, with the suggestion of at least 4 GB of RAM. The possibility of using graphic cards for calculations is also mentioned. The group is not very familiar with electronic-structure calculations and suggests an iMac as a potential option. However, they are unsure of how much RAM would be needed and suggest contacting Gaussian for assistance. The conversation also mentions the need for a high-end computer for reliable and user-friendly calculations.
  • #1
christianjb
529
1
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?
 
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  • #2
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.
 
  • #3
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
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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  • #5
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.
 
  • #6
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.
 
  • #7
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.
 

Related to Good computer for running electronic structure calculations?

1. What are the minimum technical specifications for a computer to run electronic structure calculations?

A good computer for running electronic structure calculations should have at least 8GB of RAM, a multi-core processor with a clock speed of 2.5GHz or higher, and a dedicated graphics card with at least 2GB of memory.

2. Do I need a specific operating system to run electronic structure calculations?

No, most electronic structure calculation software is compatible with multiple operating systems including Windows, Mac, and Linux. However, it is recommended to check the specific software requirements before purchasing a computer.

3. How much storage space do I need on my computer for electronic structure calculations?

The amount of storage space needed will depend on the size and complexity of the calculations being run. Generally, a minimum of 500GB of storage is recommended to ensure enough space for data and software installations.

4. Is it better to have a laptop or desktop computer for running electronic structure calculations?

It is recommended to have a desktop computer for running electronic structure calculations, as they typically have better performance and can be customized with higher specifications. However, laptops with similar specifications can also be suitable for running these calculations.

5. Can I use a virtual machine to run electronic structure calculations?

Yes, a virtual machine can be used to run electronic structure calculations. However, the performance may be lower compared to running the calculations on a physical machine, and it is recommended to allocate enough resources to the virtual machine for optimal performance.

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