7 lines
258 B
Plaintext
7 lines
258 B
Plaintext
# Gaussian orbital exponents (required for fix qtpie/reaxff) taken from Table 2.2
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# of Chen, J. (2009). Theory and applications of fluctuating-charge models.
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# The units of the exponents are 1 / (Bohr radius)^2 .
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1 0.5434 # H
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2 0.2069 # C
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3 0.2240 # O
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