Basis sets atomic natural orbitals

All of the above basis sets are of the segmented contraction type. Modem contracted basis sets aimed at producing very accurate wave functions often employ a general contraction scheme. The ANO and cc basis sets below are of die general contraction type. 

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Modihed JNeglect of Diatomic Overlap fMNDO) 3.10.4 Austin Model 1 (AMI) 86 87 5.4.3 MINI, MIDI and MAXI Basis Sets 5.4.4 Atomic Natural Orbitals Basis Sets 161 161... 

BauschUcher, C.W. Jr. Large atomic natural orbital basis sets for the first transition row atoms, Theor. Chim. Acta 1995,92, 183. 

A recent comprehensive study of the harmonic force field of benzene has demonstrated this quite clearly J. M. L. Martin, P. R. Taylor, andT. J. Lee, Chem. Phys. Lett., 275,414 (1997). The Harmonic Frequencies of Benzene A Case for Atomic Natural Orbital Basis Sets. 

Martin, J. M. L., Taylor, P. R., 8c Lee, T. J. (1997). The harmonic frequencies of benzene. A case for atomic natural orbital basis sets. Chemical Physics Letters, 275, 414-422. 

ANO = atomic natural orbital (basis set) aug-cc-pVnZ = augmented cc-pVnZ basis set (i.e., including soft anion functions) aug -cc-pVnZ = ditto, but excluding soft functions on hydrogen cc = correlation consistent (basis sets) cc-pVnZ = correlation consistent polarized valence n-tuple zeta basis set cc-pCVnZ = as cc-pVnZ, but with core-correlation functions... 

Rods B, Lindh R, Malmquist PA, Veryazov V, Widmark PO, Borin AC. New Relativistic Atomic Natural Orbital Basis Set for Lanthanides Atoms with Applications to Ce Diatom and LuFs. J Phys A. 2008 112 11431. 

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