Current time in Korea 10:02 Sep 17 (Tue) Year 2019 KCS KCS Publications
KCS Publications
My Journal Log In Register
HOME > Search > Browsing(JKCS) > Archives

Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 57, Number 1
JKCSEZ 57(1)
February 20, 2013 

 
Title
Comparison Chosen DFT Methods with Six Basis Sets on Harmine Molecule
Author
Maryam Malekzadeh*, Emran Heshmati
Keywords
DFT method, Harmine molecule, Basis sets, Geometrical parameters
Abstract
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.
Page
20 - 24
Full Text
PDF