Probing ab initio MP2 approach towards the prediction of vibrational infrared spectra of DNA base pairs

✍ Scribed by Yevgeniy Podolyan; Maciej J. Nowak; Leszek Lapinski; Jerzy Leszczynski

• Publisher: Elsevier Science
• Year: 2005
• Tongue: English
• Weight: 312 KB
• Volume: 744-747
• Category: Article
• ISSN: 0022-2860
• DOI: 10.1016/j.molstruc.2004.11.020

✦ Synopsis

The results of the first calculations at the electron-correlated Møller-Plesset second-order perturbation theory (MP2) method on the vibrational infrared spectra are reported. The obtained spectra have been discussed and compared to those calculated at the density functional theory and Hartree-Fock levels with various basis sets. Good agreement of the spectra calculated at electron-correlated levels has been found. The obtained results indicate that the use of very expensive computationally MP2 method does not provide more reliable data than the much less costly density functional theory approach.