Comparison Chosen DFT Methods with Six Basis Sets on Harmine Molecule

Journal of the Korean Chemical Society

Emran Heshmati¹  Maryam Malekzadeh¹ 

关键词: DFT method;    Harmine molecule;    Basis sets;    Geometrical parameters;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

The effect of the DFT methods and basis sets on harmine molecule has been investigated. 26 DFT methods with 6 basis sets were used. Two main comparison chosen DFT methods in this work has been investigated. It is concluded that this contribution is very important and cannot be neglected. In the following analysis, changes in energy levels were investigated by two different methods. Considering a specific basis set, changes in energy levels were obtained using different DFT methods. A specific DFT method is chosen and changes in energy levels have been investigated by means of various basis sets. Effect of the choice of basis sets on geometrical parameters on harmine molecule has also been investigated.

【 授权许可】

Unknown