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.

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.

scholarly journals Adapted Gaussian basis sets for atoms from Li through Xe generated with the generator coordinate Hartree-Fock method

2001 ◽  
Vol 73 (4) ◽  
pp. 511-517 ◽  
Author(s):  
EUSTÁQUIO V. R. DE CASTRO ◽  
FRANCISCO E. JORGE
Keyword(s):  
Total Energy ◽  
Wave Functions ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Hartree Fock ◽  
Generator Coordinate ◽  
Discretization Technique

The generator coordinate Hartree-Fock method is used to generate adapted Gaussian basis sets for the atoms from Li (Z=3) through Xe (Z=54). In this method the Griffin-Hill-Wheeler-Hartree-Fock equations are integrated through the integral discretization technique. The wave functions generated in this work are compared with the widely used Roothaan-Hartree-Fock wave functions of Clementi and Roetti (1974), and with other basis sets reported in the literature. For all atoms studied, the errors in our total energy values relatively to the numerical Hartree-Fock limits are always less than 7.426 mhartree.

Lithium crystal properties from high-quality Hartree-Fock wave functions

1979 ◽  
Vol 29 (10) ◽  
pp. 723-725 ◽  
Author(s):  
J.D. Pack ◽  
H.J. Monkhorst ◽  
D.L. Freeman
Keyword(s):  
Wave Functions ◽  
High Quality ◽  
Hartree Fock ◽  
Crystal Properties

CALCULATIONS WITH CORRELATED MOLECULAR WAVE FUNCTIONS: HF, MP2 AND DFT CALCULATIONS ON SECOND-ROW DIATOMIC HYDRIDES

2006 ◽  
Vol 05 (02) ◽  
pp. 223-233 ◽  
Author(s):  
F. E. JORGE ◽  
L. M. BERNARDO ◽  
E. P. MUNIZ
Keyword(s):  
Density Functional ◽  
Correlation Energy ◽  
Second Order ◽  
Wave Functions ◽  
Basis Sets ◽  
Hartree Fock ◽  
Double Zeta ◽  
Polarization Functions ◽  
Moller Plesset ◽  
Electronic Ground

The performance of the previously proposed double zeta valence quality plus polarization functions (DZP) and augmented DZP (ADZP) basis sets is tested at the Hartree–Fock, second-order Møller–Plesset, and density functional levels of theory for the electronic ground state of the second-row diatomic hydrides. Total energy, second-order correlation energy, dissociation energy, bond length, vibrational frequency, and dipole moment are calculated and compared with results obtained with popular basis sets reported in the literature. It is shown that the DZP and ADZP basis sets in general provides better accuracy for a similar number of basis functions.

Child Diagnosis of Autism - How It Can Change the Family Life

2017 ◽  
Vol 5 (1) ◽  
pp. 498
Author(s):  
Maria Stănescu
Keyword(s):  
Early Intervention ◽  
Family Life ◽  
Social Life ◽  
Decisive Role ◽  
Autistic Children ◽  
Child Behaviors ◽  
High Quality ◽  
Child Diagnosis ◽  
The Family

The article is about the role of the family in the education and formation of children and, especially, in the life and development of autistic children. It describes the problems their family is facing and the need for counseling to parents with autistic children. The reaction to finding the diagnosis of autism varies from one family to another and may encounter a large variety: from disbelief, anger, guilt, helplessness, devastation, surprise, or even rejection of the child, to understanding and relief when finally the parents have an explanation for their child behaviors. Early intervention is important in psychological sustaining of the parent, as parent involvement in the recovery of the child with autism has a determinant role in his development and in ensuring a high quality of life of the child and the life of the hole family. The response to a child's autism diagnosis varies from one family to another. The family goes through a variety of disbelief, anger, guilt, helplessness, devastation, surprise, or even rejection of the child, to understanding and relief. Early intervention is very important in the psychological support of the parent. Because any change disturbs the family equilibrium. A diagnosis of autism changes not only the life of the diagnosed child, but also the life of family members. All the resources are focused on the need of the child. Although each parent is different, after diagnosing the child with autism, all parents are overwhelmed by confusion, shock and denial. Parents' feelings can be influenced by how their children's situation affects different aspects of life - it has an impact on service, on social life and all their personal life. If we look at the family as a system and when a disturbing factor appears, all parts of the system are affected. The involvement of parents in the recovery of the child with autism has a decisive role in its development and in ensuring a high quality of child's life and family life.

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