TY - JOUR
T1 - Performance of various density functionals for the hydrogen bonds in DNA base pairs
AU - van der Wijst, T.
AU - Fonseca Guerra, C.
AU - Swart, M.
AU - Bickelhaupt, F.M.
PY - 2006
Y1 - 2006
N2 - We have investigated the performance of seven popular density functionals (B3LYP, BLYP, BP86, mPW, OPBE, PBE, PW91) for describing the geometry and stability of the hydrogen bonds in DNA base pairs. For the gas-phase situation, the hydrogen-bond lengths and strengths in the DNA pairs have been compared to the best ab initio results available in the literature (MP2). For a comparison with the crystallographic experiments, the first crystal-environment shell was taken into account in our DNA model systems. BP86 and PW91 excellently recover both the ab initio and experimental values. B3LYP consistently underestimates hydrogen-bond strengths and overestimates hydrogen-bond distances. © 2006 Elsevier B.V. All rights reserved.
AB - We have investigated the performance of seven popular density functionals (B3LYP, BLYP, BP86, mPW, OPBE, PBE, PW91) for describing the geometry and stability of the hydrogen bonds in DNA base pairs. For the gas-phase situation, the hydrogen-bond lengths and strengths in the DNA pairs have been compared to the best ab initio results available in the literature (MP2). For a comparison with the crystallographic experiments, the first crystal-environment shell was taken into account in our DNA model systems. BP86 and PW91 excellently recover both the ab initio and experimental values. B3LYP consistently underestimates hydrogen-bond strengths and overestimates hydrogen-bond distances. © 2006 Elsevier B.V. All rights reserved.
U2 - 10.1016/j.cplett.2006.06.057
DO - 10.1016/j.cplett.2006.06.057
M3 - Article
SN - 0009-2614
VL - 426
SP - 415
EP - 421
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -