ab initio法を用いた分子間相互作用の精密計算の現状
2004 年 46 巻 2 号 p. 165-171
詳細
2004 年 46 巻 2 号 p. 165-171
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.
