2015 年 54 巻 6 号 p. 587-598
In the present review, brief explanations are provided for basic theoretical calculations and then some useful program codes are introduced together with the corresponding graphical user interface (GUI) software programs. The most important point is the fact that density functional theory (DFT) is different from molecular orbital (MO) theory, even though the calculations of both theories can be performed by using the same quantum chemistry program codes. The combination of quantum chemistry program codes and their related GUI software programs is now regarded as one of experimental tools. The author hopes that this review will be a trigger to start using quantum chemistry calculations and will help the users correctly understand what kinds of theoretical calculations are employed and how reliable they are for their target molecules.
