Roothaan-Hartree-Fock wave functions for cations and anions in Slater-type basis sets with doubly even tempered exponents

1995 ◽  
Vol 91 (1-2) ◽  
pp. 47-66 ◽  
Author(s):  
Toshikatsu Koga ◽  
Eri Shibata ◽  
Ajit J. Thakkar
Keyword(s):  
Wave Functions ◽  
Basis Sets ◽  
Slater Type ◽  
Hartree Fock

Roothaan–Hartree–Fock wave functions for cations and anions in Slater-type basis sets with doubly even tempered exponents

1995 ◽  
Vol 91 (1) ◽  
pp. 47
Author(s):  
Toshikatsu Koga ◽  
Eri Shibata ◽  
Ajit J. Thakkar
Keyword(s):  
Wave Functions ◽  
Basis Sets ◽  
Slater Type ◽  
Hartree Fock

Double even tempering of orbital exponents: Application to Roothaan-Hartree-Fock calculations for He through Xe in Slater-type basis sets

1994 ◽  
Vol 88 (4) ◽  
pp. 273-283 ◽  
Author(s):  
Toshikatsu Koga ◽  
Hiroshi Tatewaki ◽  
Ajit J. Thakkar
Keyword(s):  
Basis Sets ◽  
Slater Type ◽  
Hartree Fock ◽  
Orbital Exponents

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.

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.

Universal gaussian and Slater-type basis sets for atoms He to Ar based on an integral version of the Hartree-Fock equations

1987 ◽  
Vol 62 (1) ◽  
pp. 91-95 ◽  
Author(s):  
Herbert F.M. da Costa ◽  
Milan Trsic ◽  
J.R. Mohallem
Keyword(s):  
Basis Sets ◽  
Slater Type ◽  
Hartree Fock ◽  
Integral Version

Momentum-Density Studies of Some Compounds with Triatomic Linear Anions

1993 ◽  
Vol 48 (1-2) ◽  
pp. 325-333
Author(s):  
R. O. Horenian ◽  
W. Weyrich
Keyword(s):  
Form Factors ◽  
Momentum Density ◽  
Basis Sets ◽  
Slater Type Orbitals ◽  
Slater Type ◽  
Interionic Interaction ◽  
Hartree Fock ◽  
Free Ions ◽  
Different Types ◽  
Powder Samples

Abstract High-purity powder samples of lithium and sodium azide (LiN3 , NaN3), cyanate (LiOCN, NaOCN) and hydrogen fluoride (LiFHF, NaFHF) were studied by means of 59.54 keV Compton spectroscopy. The measured isotropic Compton profiles were corrected for multiple scattering and transformed to spherically averaged reciprocal form factors Ba(s).The experimental results are compared with theoretical reciprocal form factors obtained from Hartree-Fock calculations with different types of basis sets (Gaussian-and Slater-type orbitals, with and without polarisation functions) both for the free ions and for several kinds of clusters. The importance of intraionic and interionic interaction for the description of chemical bonding in these compounds is pointed out and discussed.

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.

Basis sets for ab initio periodic Hartree?Fock studies of zeolite/adsorbate interactions: He, Ne, and Ar in silica sodalite

1996 ◽  
Vol 60 (4) ◽  
pp. 809-820 ◽  
Author(s):  
Roberto Nada ◽  
John B. Nicholas ◽  
Maureen I. McCarthy ◽  
Anthony C. Hess
Keyword(s):  
Ab Initio ◽  
Basis Sets ◽  
Hartree Fock
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