Method Development with the Fragment Molecular Orbital and Density-Functional Tight-Binding Methods and Its Applications

2016 Fiscal Year Final Research Report

• Project/Area Number: 15H06316
• Research Category: Grant-in-Aid for Research Activity Start-up
• Allocation Type: Single-year Grants
• Research Field: Physical chemistry
• Research Institution: Kyoto University
• Principal Investigator: Nishimoto Yoshio 京都大学, 福井謙一記念研究センター, 助教 (20756811)
• Project Period (FY): 2015-08-28 – 2017-03-31
• Keywords: 計算化学 / 量子化学

Outline of Final Research Achievements

In this study, I developed theoretical methods using FMO-DFTB, a combination of the fragment molecular orbital (FMO) and density-functional tight-binding (DFTB) methods. The first-order derivative of the total energy was not previously analytic, so here I derived new equations and made the derivative fully analytic. In order to take solvent effects into account, I combined FMO-DFTB and the polarizable continuum model. It makes it possible to apply FMO-DFTB to proteins. In addition, an even more accurate calculation is now possible by including three body effects.

Free Research Field

量子化学