Accurate ab initio calculations of intermolecular potentials using bond function basis sets: Applications to Pi-Pi systems
TITLE:
Accurate ab initio calculations of intermolecular potentials using bond function basis sets: Applications to Pi-Pi systems
DATE:
Friday, April 11th, 2014
TIME:
3:30 PM
LOCATION:
GMCS 214
SPEAKER:
Dr. Fu-Ming Tao. CSU Fullerton
ABSTRACT:
Intermolecular potentials determine the physical and chemical properties of matter. Quantum mechanical calculation based on ab initio molecular orbital theory has overcome many challenging problems for the past two decade and become a leading tool for the study of intermolecular potentials. Bond functions, supplementing traditional atomic basis sets, have been proven highly effective in offsetting major deficiencies in atomic basis sets and are increasingly popularly employed in ab initio calculations of intermolecular potentials, particularly for weakly bound systems. In this presentation, the speaker will first talk about several key difficulties regarding accurate ab initio calculations of intermolecular potentials, including requirements in basis set and electron correlation, the interference from the basis set superposition error. He will then introduce the bond function basis set and explain why such a basis set is efficient in accurate calculations of intermolecular potentials of weakly bound systems. Finally he will show recent applications of the bond function basis set to the structure of several p-p interacting systems, including the benzene dimer and the DNA base pairs.
HOST:
Dr. Jose Castillo
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