Development of an Applications for a Simulater of Intermolecular Potentials. III. Development of SIMP/II and SIMP/D and Their Application

• Published in: Chemical & pharmaceutical bulletin Vol. 42; no. 5; pp. 1009 - 1015
• Main Authors: TAKAGI, Tatsuya, MATSUO, Sanshiro, TANAKA, Akito, MOTOI, Yoko, TANI, Mika, FUJIWARA, Hideaki, SASAKI, Yoshio
• Format: Journal Article
• Language: English
• Published: Tokyo The Pharmaceutical Society of Japan 1994; Maruzen; Japan Science and Technology Agency
• Subjects: Ab initio calculations; Atomic and molecular physics; Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations); dispersion energy; Effects of atomic and molecular interactions on electronic structure; Electronic structure of atoms, molecules and their ions: theory; Environmental and solvent effects; Exact sciences and technology; molecular interaction; perturbation method; Physics; semiempirical molecular orbital method; SIMP; stacking energy; Water; Anions; Inorganic compounds; Intermolecular forces; MNDO method; Theoretical study; Dispersion interaction; Cations; Ab initio calculations; Semiempirical method; Ion molecule system
• ISSN: 0009-2363; 1347-5223
• DOI: 10.1248/cpb.42.1009

SIMP/II, a revised version of SIMP which is a simulater of intermolecular potentials based on modified neglect of diatomic overlap (MNDO) approximation, has been developed. SIMP/D, which can approximately estimate dispersion energies using the second order sum-of-state perturbation method based on neglect of diatomic differential overlap (NDDO) approximation, has also been developed. The SIMP/II and SIMP/D systems were used to calculate the stacking energies between the two bases in nucleic acids. The results were in fair agreement with the ab initio calculations, thus confirming the utility benefits of the new versions.