TITLE

Gaussian basis sets for CO2 molecule generated with the molecular improved generator coordinate Hartree-Fock method

AUTHOR(S)
Barreto, M.T.; Muniz, E.P.; Jorge, F.E.; Cunha, A.G.
PUB. DATE
March 2005
SOURCE
Theoretical Chemistry Accounts: Theory, Computation, & Modeling;Mar2005, Vol. 113 Issue 2, p69
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The molecular improved generator coordinate Hartree-Fock (MIGCHF) method is used to generate increasing size atom-centered Gaussian basis sets for the CO2 molecule. From these basis sets total HF energies and second-order correlation energies were calculated and compared with results obtained with other approaches. Considering our largest basis set, the HF energy is in error by 98�hartree and the second-order correlation energy corresponds to ~95.6% of an estimate of the limiting value. The relevance of the present calculations is to show the accuracy that can be achieved in studies of small polyatomic molecules with the MIGCHF method.
ACCESSION #
16342462

 

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