A comparison of polarization and bond functions for density functional calculations
Authors:
Jesper Bruun a;
Trygve Helgaker b;
Frank Jensen a
| Affiliations: | a Department of Chemistry, University of Southern Denmark, Odense, Denmark |
| b Department of Chemistry, University of Oslo, Blindern, N-0315 Oslo, Norway |
DOI:
10.1080/0026897042000275026
Publication Frequency:
24 issues per year
Subjects:
Atomic & Nuclear Physics;
Chemical Physics;
Group Theory;
Mathematical Physics;
Physical Chemistry;
Quantum Mechanics;
Theoretical Physics;
Thermodynamics & Kinetic Theory;
Number of References: 8
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Abstract
The basis set convergence of density functional calculations is analyzed by comparing nuclear centred polarization functions with bond functions placed at the bond midpoints, and combinations of these two. The H2, N2 and N4 systems are analyzed by explicit optimization of the exponents of the polarization and bond functions. While addition of bond functions can reduce the requirements for high angular momentum functions at the nuclei, there do not appear to be any computational advantages to using bond functions instead of nuclear centred polarization function for energetic purposes.
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