Ab initio multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems

IMiCMO: a new integrated ab initio multi

IMiCMO: a new integrated ab initio multicenter molecular orbitals method for molecular dynamics calculations in solvent cluster systems

✍ Shoji Morita; Shogo Sakai 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 117 KB

## Abstract A new computational scheme integrating ab initio multicenter molecular orbitals for determining forces of individual atoms in large cluster systems is presented. This method can be used to treat systems of many molecules, such as solvents by quantum mechanics. The geometry parameters ob