Contracted Gaussian basis set

McLean, A.D. Chandler, G.S. Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=ll-18 J. Chem. Phys. 72 5639-5648, 1980. 

Ref. 29. MO-SCF calculations using medium-size contracted Gaussian basis set. 

Schaefer, A. Huher, C. Ahlrichs, R. Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr. J. Chem. Phys. 1994, 100, 5829-5835. 

Schafer, A., Horn, H., Ahlrichs, R., 1992, Fully Optimized Contracted Gaussian Basis Sets for Atoms Li to Kr , J. Chem. Phys., 97, 2571. 

The Ni atoms are treated as one-electron systems in which the effects of the Ar-like core and the nine 3d electrons are replaced by a modified effective potential (MEP) as suggested by Melius et al./165/ A contracted gaussian basis set is used for Ni, which includes two functions to describe the 4s and one to describe the 4p atomic orbitals. Since a previous study/159/ found the O-Ni spacing and the vibrational frequency we insensitive to correlations in this open-shell system, the authors have adopted the SCF calculation scheme. To check the approximation of treating the Ni atoms as a one-electron system, they performed both the MEP and an all electron SCF calculation for the NisO cluster. They found that the MEP spacing is 0.37 A or 35% smaller than the all-electron value the MEP we value is 90 cm-1 or 24% smaller. Since the 3d... 

H, Comparison of Slater-Type and Contracted Gaussian Basis Sets... 

Discussion in this section is focussed on the computation of integrals with contracted Gaussian basis sets, though many approaches noted here are of general importance and may be applied also to STO... 

G - ab initio HF calculation using split-valence contracted Gaussian basis set with polarization functions,... 

P. M. W. Gill, M. Head-Gordon, and J. A. Pople, J. Phys. Chem., 94,5564 (1990). Efficient Computation of Two-Electron-Repulsion Integrals and Their th-Order Derivatives Using Contracted Gaussian Basis Sets. 

Total energies for benzene (X A ) using [3s2p/2s] and [3s3p/2s] contracted Gaussian basis sets. 

Double and Quadruple Zeta Contracted Gaussian Basis Sets for Hydrogen through Neon. 

Schafer A, Horn H, Ahlrichs R (1992) Fully optimized contracted gaussian basis sets for atoms Li to Kr. J Chem Phys 97 2571-2577... 

Taken from the work of Kerkines et al [22] using the following contracted Gaussian basis set [7s5p4d3f] for Ca, [8s7p5d3f2g] for Zn, and [6s5p4d3f2g] for C. 

X =-16.82, Xaa = 20.91, Xbb = 17.50, and Xcc = 12.06 were calculated [28] by solving the coupled Hartree-Fock equations in terms of localized MOs, each with an optimum gauge origin (see [29, 30]). The diamagnetic susceptibilities from an ab initio calculation with a contracted Gaussian basis set of double zeta quality plus polarization functions, Xaa = 43.53, Xbb = 119-40, x c = 136.90, agree quite well with the values tabulated above [2]. 

Comparisons between STOs and contracted Gaussian basis sets in water, copper,and other systems showed comparable accuracies with... 

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