The basis set convergence of the Hartree-Fock energy for H2

Journal of Chemical Physics

Volumn 110, Issue 14, 1999, Pages 6601-6605

  Jensen, Frank ^a  

^a UNIVERSITY OF SOUTHERN DENMARK   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001017464     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.478567     Document Type: Article

References (28)

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23. Although the theory for analytical gradients of the HF energy with respect to basis-set exponents has been developed, (Refs. 16, 20) there is apparently no current functional code for carrying out such calculations. The numerical differentiation used a step size corresponding to energy changes of ∼0.1 nanohartree.
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