パーソナルコンピュータによる非経験的分子軌道法プログラムの開発(自然科学編)

概要

論文の詳細を見る
In the present paper the implementation of the ab Initio molecular orbital calculation program on the personal computer (PC) are reported. Our original program was implemented for main-frame computers and expensive mini computers. Recent development of both hardware and software in the PC has enabled the use of the PC instead of the main-frame computer for most scientific and technological calculations. The Hartree-Fock calculation of the C2H4 molecule is demonstrated as a sample. In addition to the original program, the PC version has some new features though the implementation is on the way. Using the program will enable the most progressive study in the field of Quantum Chemistry.
信州短期大学の論文
1998-12-25