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Vibrational Analysis in Gaussian
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Joseph W. Ochterski, Ph.D. help@gaussian.com October 29, 1999 Abstract One of the most commonly asked questions about Gaussian is \What is the de nition of reduced mass that Gaussian uses, and why is is di erent than what I calculate for diatomics by hand?" The purpose of this document is to describe how Gaussian calculates the reduced mass, frequencies, force constants, and normal coordinates which are printed out at the end of a frequency calculation. |
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