Development of new auxiliary basis functions of the Karlsruhe segmented contracted basis sets including diffuse basis functions (def2-SVPD, def2-TZVPPD, and def2-QVPPD) for RI-MP2 and RI-CC calculations

2015 ◽  
Vol 17 (2) ◽  
pp. 1010-1017 ◽  
Author(s):  
Arnim Hellweg ◽  
Dmitrij Rappoport
Keyword(s):  
Basis Functions ◽  
Basis Sets ◽  
Scf Calculations

Optimized auxiliary basis sets RI-post-SCF calculations are reported for the moderately diffuse def2-SVPD, def2-TZVPPD, and def2-QZVPPD basis sets.

The well-tempered GTF basis sets and their applications in the SCF calculations on N2, CO, Na2, and P2

1985 ◽  
Vol 63 (7) ◽  
pp. 1812-1828 ◽  
Author(s):  
S. Huzinaga ◽  
M. Klobukowski ◽  
H. Tatewaki
Keyword(s):  
Basis Functions ◽  
Wave Functions ◽  
Basis Sets ◽  
High Quality ◽  
Hartree Fock ◽  
New Family ◽  
The Family ◽  
Contraction Scheme ◽  
Scf Calculations ◽  
Gaussian Type Function

We have started to prepare a new family of high-quality Gaussian-type function basis sets capable of producing near Hartree–Fock atomic and molecular wave functions. A conspicuous feature of the family of basis sets is that many of the exponent parameters are shared among s-, p-, d-, and f-basis functions. In the present paper we report the first phase of the work covering atoms from Li to Ar, together with near Hartree–Fock calculations on N2, CO, Na2, and P2 as the applications. A modified form of Raffenetti's contraction scheme is used.

A simplified core pseudopotential model for use in valence-electron molecular SCF calculations

1978 ◽  
Vol 31 (12) ◽  
pp. 2571 ◽  
Author(s):  
E Nagy-Felsobuki ◽  
JB Peel
Keyword(s):  
Valence Electron ◽  
Ground States ◽  
Model Potential ◽  
Basis Sets ◽  
Bond Lengths ◽  
The Core ◽  
Orbital Energies ◽  
Scf Calculations

A molecular valence-electron-only model potential (VEOMP) method is proposed in which the core-valence interpenetration term is replaced by an exponential screening function and the core-valence orthogonality is represented by a pseudopotential term in which the required parametrization is minimized without compromising the effectiveness of the method. This model has been incorporated in the GAUSSIAN 70 programs, and sample calculations, using the STO-3G and STO-6G minimum basis sets, are reported for the orbital energies and equilibrium bond lengths of the ground states of N2, PN and P2.

scholarly journals Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

2011 ◽  
Vol 7 (10) ◽  
pp. 3027-3034 ◽  
Author(s):  
Ewa Papajak ◽  
Jingjing Zheng ◽  
Xuefei Xu ◽  
Hannah R. Leverentz ◽  
Donald G. Truhlar
Keyword(s):  
Basis Functions ◽  
Basis Sets

Effect of basis sets on ab initio SCF calculations of molecular hardness

1994 ◽  
Vol 306 (1) ◽  
pp. 87-90 ◽  
Author(s):  
S. Nath ◽  
A.B. Sannigrahi ◽  
P.K. Chattaraj
Keyword(s):  
Ab Initio ◽  
Basis Sets ◽  
Scf Calculations
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