化学系学生のためのラボラトリシステムの利用

―Gaussian を利用した量子化学計算―

抄録

This technical note provides a brief guideline for beginners to learn quantum chemical calculation using Gaussian package in the Laboratory system of Hosei university. We introduce how to construct useful set-up for end-users, to avoid toughness to calculate in Linux based system for chemistry students due to the command line interface (CLI). Furthermore, we demonstrate some quantum chemical calculations examples informative for experimental researchers, such as isotope effect and magnetically induced current calculations.