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Can I read Numerical Examination of Performance of Some Exchange-correlation Functionals for Molecules Containing Heavy Elements on EtoBox?
Numerical Examination of Performance of Some Exchange-correlation Functionals for Molecules Containing Heavy Elements by Fan Wang; Lemin Li is a Chemistry article available to read on EtoBox.
What is Numerical Examination of Performance of Some Exchange-correlation Functionals for Molecules Containing Heavy Elements about?
The performance of 17 exchange-correlation functionals for molecules containing heavy elements are numerically examined through four-component relativistic density DFT calculations. The examined functionals show the similar accuracy as they do for the molecules containing light elements only except for bond lengths. LDA and OP86 produce good results for bond lengths and frequencies but bad bond energies. Different functionals do not show much different performance for bond energies except LDA. BP86 and GP86 produce results with average accuracy while LYP does not perform well. Although encouraging results are obtained with functional B97GGA-1, other heavily parameterized and meta-GGA functionals do not produce impressive results.
Who reads Numerical Examination of Performance of Some Exchange-correlation Functionals for Molecules Containing Heavy Elements?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Fan Wang; Lemin Li
- Publisher
- John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)
- Published
- 2004
- Language
- EN
- Field
- Chemistry (Physical Sciences)