Using locally dense basis sets for the determination of molecular properties

Journal of Physical Chemistry A

Volumn 103, Issue 51, 1999, Pages 11414-11424

  Dilabio, G A ^a  

^a CARLETON UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0033599138     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp992492b     Document Type: Article

References (45)

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44. Locally dense basis sets were often applied as a result of limited computational resources in the earlier days of computational chemistry out of necessity. For example, Schmidt et al. (Schmidt, M. W.; Angus, R. O., Jr.; Johnson, R. P. J. Am. Chem. Soc. 1982, 104, 6838) used an attenuated basis set on the alkyl moiety of 1,2-cyclohexadiene in order to compute MCSCF energies for the ground and some excited states of this species.
45. Note that unsymmetrical basis set assignments to symmetric molecules requires that the calculations be performed without symmetry.