| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5418751 | Journal of Molecular Structure: THEOCHEM | 2007 | 8 Pages |
Abstract
A generalized Romberg differentiation procedure decreasing truncation errors for numerical evaluation of first-order as well as higher-order derivatives is proposed. In comparison with the original Romberg method the higher-order terms are eliminated more efficiently. Moreover, the generalized scheme is more robust in treating rounding errors, as shown by numerical tests. The proposed method can find a wide range of applications including the evaluation of electronic and vibrational (hyper)polarizabilities.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Miroslav MedveÄ, Mária Stachová, Denis Jacquemin, Jean-Marie André, Eric A. Perpète,