著者
都築 誠二 本田 一匡
出版者
The Crystallographic Society of Japan
雑誌
日本結晶学会誌 (ISSN:03694585)
巻号頁・発行日
vol.46, no.2, pp.165-171, 2004-04-30 (Released:2010-09-30)
参考文献数
27

Ab initio molecular orbital calculation is becoming a powerful tool for studying inter-molecular interactions in crystals. The effects of basis set and electron correlation and the performance of density functional methods are reviewed. Model chemistry calculations and classification of intermolecular interactions are briefly mentioned. Some examples of high-level ab initio computations of intermolecular interactions are also presented.