I need to write reference on 6-311++g(d,p) basis set in my work where I used it on atoms of I-II periods. Does anyone know where it was first published?
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3$\begingroup$ If there is no particular reason to use Pople-type (Pople only developed double zeta quality) basis sets, you probably better switch to a more recent and more efficient one. $\endgroup$– Martin - マーチン ♦Commented Jul 10, 2019 at 8:57
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You should look on Basis set exchange
After you select your basis set of interest, on the bottom left you click "Get References for selected basis", and in this case you obtain (I did it for elements C,H,O):
References for the basis set
H
## VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO for H,He Krishnan, R., Binkley, J. S., Seeger, R., Pople, J. A. Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions J. Chem. Phys., 72, 650-654 (1980) 10.1063/1.438955 ## 1P Polarization functions associated with 6-311G for H,He Krishnan, R., Binkley, J. S., Seeger, R., Pople, J. A. Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions J. Chem. Phys., 72, 650-654 (1980) 10.1063/1.438955 ## Diffuse functions asociated with 31G Hydrogen Clark, Timothy, Chandrasekhar, Jayaraman, Spitznagel, Günther W., Schleyer, Paul Von Ragué Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F J. Comput. Chem., 4, 294-301 (1983) 10.1002/jcc.540040303C,O
## VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO Krishnan, R., Binkley, J. S., Seeger, R., Pople, J. A. Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions J. Chem. Phys., 72, 650-654 (1980) 10.1063/1.438955 ## 1P Polarization functions associated with 6-311G Krishnan, R., Binkley, J. S., Seeger, R., Pople, J. A. Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions J. Chem. Phys., 72, 650-654 (1980) 10.1063/1.438955 ## Diffuse functions asociated with 6-31G Clark, Timothy, Chandrasekhar, Jayaraman, Spitznagel, Günther W., Schleyer, Paul Von Ragué Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F J. Comput. Chem., 4, 294-301 (1983) 10.1002/jcc.540040303