Symmetry is an extremely useful and powerful tool in computational chemistry, both for predicting the properties of molecules and for simplifying calculations. Although methods for determining theâ€¦ (More)

Introduction The fundamental method used in modern computational chemistry programs is the Hartree-Fock Self-Consistent Field method (HF-SCF), in which each electron is assumed to move in the averageâ€¦ (More)

We have recorded stimulated emission pumping (SEP) spectra of the A1A' ' 1A' system of CHF, which reveal rich detail concerning the rovibronic structure of the 1A' state up to approximately 7000 cm-1â€¦ (More)

An analysis of the major factors affecting the accuracy of harmonic force field computations of water is presented. By systematically varying the level of approximation in the basis set, treatment ofâ€¦ (More)