I'm not 100% sure about the convention that computational chemists use in regards to publications and new basis sets. I was wondering if there were papers published with regards to each quantum chemical basis set (even say between two similar pople basis sets. e.g. 631-g vs 631++g) as a sort of explanation/introduction to each basis. I was looking on ESML basis set exchange hoping to find relevant literature but so far that has led to no avail.
I'm looking for literature pertaining to:
6-31g
6-31g++(d)
def2-TZVP
cc-pVTZ
also if anyone has the literature introducing qst2 or qst3 those would be greatly appreciated.
Very often, there is no single paper on a basis set but more for various atoms. EMSL is a good starting point. What you have to do is to select atoms you want to include in your calculation, select the basis set and export it in your favorite format. As comments, you will find the references.
For 6-31G of hydrogen I've got:
# 6-31G EMSL Basis Set Exchange Library 9/22/14 2:10 AM
# Elements References
# -------- ----------
# H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
# Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
# Pople, J. Chem. Phys. 62, 2921 (1975).
# Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
# D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
# K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
# 109, 1223 (1998)
# Note: He and Ne are unpublished basis sets taken from the Gaussian
# program
#
If you wish to learn the basics about basis sets, I'd suggest to check some textbooks rather than the original papers. I recommend Molecular modelling by A. Leach or Introduction to computational chemistry by F. Jensen.
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