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Semiempirical Methods of Electronic Structure Calculation - Bog

- Part B: Applications

Bag om Semiempirical Methods of Electronic Structure Calculation

The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment.

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  • Sprog:
  • Engelsk
  • ISBN:
  • 9781468425611
  • Indbinding:
  • Paperback
  • Sideantal:
  • 308
  • Udgivet:
  • 30. april 2012
  • Udgave:
  • 11977
  • Størrelse:
  • 244x170x18 mm.
  • Vægt:
  • 575 g.
  • 8-11 hverdage.
  • 22. januar 2025

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Beskrivelse af Semiempirical Methods of Electronic Structure Calculation

The fundamental problem, from a basic computational point of view, is that large molecules require large numbers of basis functions, whether Slater type orbitals or Gaussian functions suitably contracted, to provide even a modestly accurate description of the molecular electronic environment.

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