DV-Xα法
DVSCAT and related programs are usually launched by inputting commands plus arguments in the Command Prompt on Windows. Most students and young scientists hate such an old-fashioned character user interface (CUI). In addition, electron densities, wave functions, etc. are plotted as two-dimensional contour maps, from which we can hardly understand complex distribution of these physical quantities in three dimensions. To improve such an unfavorable situation, we have developed an integrated assistance environment including a DV-Xα molecular-orbital calculation system, eduDV, for education and a three-dimensional visualization system VESTA. It works on Hidemaru editor, consisting of Hidemaru macros as many as 129. Pull-down menus, buttons (a tool bar and function keys), a pop-up menu (user menu), and keyboard shortcuts can be used to run a variety of programs such as DISPLAT, MAKEF05, DVSCAT, POPANL, BNDODR, LVLSHM, programs in eduDV, and VESTA. The resulting text files are automatically opened with a tab assigned to each file. This user-friendly graphical user interface (GUI) makes it possible to carry out a series of calculations and visualization promptly and comfortably on Windows.
