Studies on the effect of the basis sets on the geometrical structure and bonding properties in quantum chemistry calculation
Tian An‐Min · Chemical Research and Application · 2006
In this work,Gaussian 98(A.11)and AIM2000(V2.0)were used to calculate the geometric structures and bonding properties of the 28 typical compounds at 20 kinds of basis sets.The studies showed that the results obtained from atom in molecule(AIM)analysis and from natural bond orbital(NBO)analysis were more reliable than those of Mulliken population analysis.Then the calculation results were used to estimate bonding properties of molecules.The calculation results showed that the high computational level is necessary for obtaining the stable geometrical structures and the bonding properities.The computation of vibrational frequency at high level is also necessary for estimatinjg the stabilities of a molecule.The results are reliable using AIM and NBO analysis in estimating the bonding properties of a molecule,while the results by Mulliken population analysis may be trustless.