Aarhus University Seal / Aarhus Universitets segl

Frank Jensen

Polarization consistent basis sets. IV. The basis set convergence of equilibrium geometries, harmonic vibrational frequencies, and intensities

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

A basis set calibration for equilibrium geometries, harmonic vibrational frequencies, and associated infrared intensities was performed. All calculations were performed with the Gaussian 98 program package using the BLYP functional. It was found that the polarization consistent basis sets provide results closer to the basis set limit than alternative basis sets of similarly quality.
Original languageEnglish
JournalJournal of Chemical Physics
Volume118
Issue6
Pages (from-to)2459-2463
Number of pages5
ISSN0021-9606
DOIs
Publication statusPublished - 2003
Externally publishedYes

See relations at Aarhus University Citationformats

ID: 55281411