Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9577628 | Chemical Physics Letters | 2005 | 4 Pages |
Abstract
It is shown that the use of effective core potentials for replacing the core electrons in connection with density functional calculations leads to errors in equilibrium bond lengths of â¼0.001 Ã
for systems composed of first row elements and 0.005-0.010 Ã
for systems composed of second row elements. The corresponding errors for harmonic vibrational frequencies are a few cmâ1 in both cases. These errors are slightly larger than the errors from all-electron calculations using a triple zeta type basis sets. There is little difference in the effective core potential error for the two different exchange-correlation potentials tested.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Frank Jensen, Christian Janfelt,