Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer

Journal of Chemical Sciences

Miquel Duran¹  Miquel Torrent-Sucarrat¹  Josep M Luis1¹  Miquel Solà1¹ 

[1] Institut de Química Computacional and Departament de Química, Universitat de Girona, E-17071 Girona, Catalonia, Spain$$

关键词: Ab initio calculations;    density functional calculations;    potential energy surface (PES);    maximum hardness principle (MHP);    spurious stationary points;    hydrogen fluoride dimer.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

In earlier work, the present authors have shown that hardness profiles are less dependent on the level of calculation than energy profiles for potential energy surfaces (PESs) having pathological behaviors. At variance with energy profiles, hardness profiles always show the correct number of stationary points. This characteristic has been used to indicate the existence of spurious stationary points on the PESs. In the present work, we apply this methodology to the hydrogen fluoride dimer, a classical difficult case for the density functional theory methods.

【 授权许可】

Unknown