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Double even tempering of orbital exponents: Application to Roothaan-Hartree-Fock calculations for He through Xe in Slater-type basis sets (1994)

Koga, Toshikatsu ; Tatewaki, Hiroshi ; Thakkar, Ajit J.

Springer

Theoretical chemistry accounts 88 (1994), S. 273-283

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Details

ISSN: 1432-2234

Schlagwort(e): Doubly even tempered wavefunctions ; Slater-type basis functions ; Atoms He through Xe

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Summary Double even tempering (DET) of orbital exponents is proposed as a useful generalization of even tempering (ET). The DET scheme uses two sets of basis functions for each angular momentum. The two sets have different principal quantum numbers and their exponents are generated by two different geometric sequences. Roothaan-Hartree-Fock (RHF) calculations on the atoms from He through Xe using both ET and DET Slater-type basis sets of the same size are carried out to demonstrate the substantial improvement offered by the DET scheme. The DET scheme reduces the maximum deviation of the RHF energies relative to the Hartree-Fock limit from 1.4 to 0.3 millihartrees.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01113451

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