Ethylene Molecule in a Gaussian Basis. II. Contracted Bases

Autor:	C. Hollister, J. M. Schulman, Jules W. Moskowitz
Rok vydání:	1967
Předmět:	Basis (linear algebra) Chemistry Computation Gaussian General Physics and Astronomy Upper and lower bounds symbols.namesake Linear combination of atomic orbitals symbols Molecule Physical and Theoretical Chemistry Atomic physics Linear combination Energy (signal processing)
Zdroj:	The Journal of Chemical Physics. 46:2759-2764
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.1841110
Popis:	A self‐consistent‐field calculation on ground‐state ethylene was performed using a large (sp) Gaussian basis. An upper bound to the Hartree—Fock energy and a lower bound to the correlation energy were obtained.A SCF study was made using sets of ``contracted functions''—functions defined as linear combinations of Gaussians. It was found that orbital and total energies quite close to those of the large, straight Gaussian calculation can be obtained with contracted sets at a saving of computation time. These studies also furnished information about atomic‐orbital input to be used in a LCAO orbital calculation.
Databáze:	OpenAIRE
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