Performance of the Vienna ab initio simulation package (VASP) in chemical applications

Guangyu Sun, J. Kürti, Péter Rajczy, Miklos Kertesz, Jürgen Hafner, Georg Kresse

Research output: Contribution to journalArticle

81 Citations (Scopus)

Abstract

Five different density functionals in combination with ultra-soft pseudopotentials and plane wave basis sets were used to optimize the geometries of common chemical systems using solid state program Vienna ab initio simulation package (VASP). These systems included diatomics, N2, O2, F2 and CO, and carbon based organic systems, ethane, ethylene, acetylene, 1,3-butadiene, 1,3,5-hexatriene, benzene, biphenyl, naphtalene graphene, polyethylene and all-trans-polyacetylene. The four functionals based on the generalized gradient approximation gave very good agreement on bond lengths and angles as compared with each other, with localized Gaussian basis set calculations and with experimental values. Reasonable results were also obtained for vibrational frequencies of selected normal modes of benzene and for torsional potentials of 1,3-butadiene and biphenyl. On the other hand, local density approximation tends to underestimate bond lengths. The performance of VASP for these properties is very similar to Gaussian type implementations of density functional theory explaining its successes in molecular, solid state, surface and polymer applications.

Original languageEnglish
Pages (from-to)37-45
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Volume624
DOIs
Publication statusPublished - Apr 25 2003

Fingerprint

Bond length
butadiene
Benzene
Butadiene
functionals
Polyacetylenes
benzene
solid state
Acetylene
Local density approximation
Ethane
Graphite
polyacetylene
Surface states
Polyethylene
Vibrational spectra
Carbon Monoxide
approximation
acetylene
ethane

Keywords

  • Density functional theory
  • Solid state
  • Testing density functionals and basis sets
  • Torsional potential
  • Vienna ab initio simulation package

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Performance of the Vienna ab initio simulation package (VASP) in chemical applications. / Sun, Guangyu; Kürti, J.; Rajczy, Péter; Kertesz, Miklos; Hafner, Jürgen; Kresse, Georg.

In: Journal of Molecular Structure: THEOCHEM, Vol. 624, 25.04.2003, p. 37-45.

Research output: Contribution to journalArticle

Sun, Guangyu ; Kürti, J. ; Rajczy, Péter ; Kertesz, Miklos ; Hafner, Jürgen ; Kresse, Georg. / Performance of the Vienna ab initio simulation package (VASP) in chemical applications. In: Journal of Molecular Structure: THEOCHEM. 2003 ; Vol. 624. pp. 37-45.
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