Computational Chemistry and Molecular Modeling
Atomic, Molecular and Optical Physics
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
New psudopotentials of higher quality have been used in ab initio molecular calculations. Simple molecular systems like Li2, LiH, and BeH2 have been investigated with varying basis sets. Energy, geometrical parameters, and dipole moments have been determined. The convergence properties of the various quantities have been investigated. They show characteristic behavior, e.g., stationary value for the energy where such behavior may be expected.
Type of Medium: