Hello,
I have an article that uses a ccsd(t)/cbs calculations. I want to reproduce this calculations but I couldn't find any references about cbs (complet basis set) or how can I configure in gaussian 09. Only information that I can find is about CBS methods, but in article they do a different calculation.
Anyone have any suggestion or way to investigate cbs basis(not method)?
Thank you for your time.
There are a variety of ways of approximating the complete basis set (CBS) limit energy. A common approach used with CCSD(T) is to extrapolate energies calculated using correlation consistent basis sets of increasing cardinal number. E.g., cc-pVnZ for n = 2, 3, 4.
Hopefully if you go through the Methods section of the paper they define what they mean by CBS.
Hope this helps.
Yes, I agree with Gabriel and Oleg. There are different CBS methods available and the method of extrapolation is one. You can do energy calculations using different basis sets and same QM method and then extrapolate your result to higher basis set. Personally, I prefer the method described in Helgaker's book on Modern Electronic Structure Theory pp 322-326
To add to what has already been stated, a paper I was involved with reviewed a number of different extrapolation methods and applied them to atomisation energies, you might find it useful.
Article On the effectiveness of CCSD(T) complete basis set extrapola...
Other papers on CBS
1) :Nikolai B. Balabanov and Kirk A. Peterson,
jcp 123 (2005) 064107, jcp 125 (2006) 074110
2) Ericka C. Barnes and George A. Petersson and David Feller and Kirk A. Peterson,
jcp 129 (2008) 194115 !!!
3) Attila G. Csaszar and Matthew L. Leininger,
jcp 114 (2001) 5491
4) David Feller and Jose A. Sordo,
jcp 113 (2000) 485
I hope that it will help you.
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