Optimization of basis sets for isoelectronic series of closed-shell atoms in Hartree-Fock-Roothaan calculations

Autor:	R. N. Pravosudov, V. V. Meshkov, Yu. B. Malykhanov
Rok vydání:	2000
Předmět:	Density matrix Physics Series (mathematics) Basis (linear algebra) Hartree–Fock method Basis function Inorganic Chemistry Quantum mechanics Materials Chemistry Physics::Atomic Physics Physical and Theoretical Chemistry Atomic physics Ground state Open shell Second derivative
Zdroj:	Journal of Structural Chemistry. 41:175-184
ISSN:	1573-8779 0022-4766
DOI:	10.1007/bf02741580
Popis:	Optimization of the nonlinear parameters (orbital exponents) of basis functions in Hartree-Fock-Roothaan calculations may be canied out with a high degree of accuracy. A scheme using second-order methods is suggested for optimization of the orbital exponents of Slater type basis functions defining the ground state of closed-shell atoms. An exact fomula is derived for calculating the partial second derivatives of energy with respect to nonlinear parameters in temis of the density matrix. In bases of isoelectronic series, the orbital exponents are shown to be the linear functions of the charge of the ion nucleus. Optimization calculations are reported for He, Be, Ne, and Mg atoms and their isoelectronic series.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::784e8ba65065299aefd901784530bd85 https://doi.org/10.1007/bf02741580 Zobrazit plný text záznamu Full text from SpringerLink