STO3G basis set

  • Thread starter aihaike
  • Start date
  • #1
55
0
Dear all,

I need the parameters for the STO3G basis set H,He,C,N,O.
Where can I get them?
Thanks,

Eric.
 

Answers and Replies

  • #2
cgk
Science Advisor
521
42
at EMSL basis set exchange: https://bse.pnl.gov/bse/portal

But note that STO-3G is /NOT/ a real basis set, it cannot be used for any calculations which aim to mimic real molecules in some way or another (in other words: it is very very very bad, even for a minimal basis set). So unless you require it to debug an integral program or to reproduce some numbers from other people I would advice you to use a different one.
 
  • #3
55
0
Yeah, I'm aware about that.
I'm just want to write a little HF code.
Thanks for the reply.
 
  • #4
cgk
Science Advisor
521
42
okay, great :]. Good luck, this is a great excercise.
 

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