| References |
1) Nangia, S.; Truhlar, D.G. J. Chem. Phys. 2006, 124, 124309
2) Li, Z.H.; Valero, R., Truhlar, D.G. Theor. Chem. Acc. 2007,
118, 9-24.
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| Notes | This set of coupled potentials is from Ref. 2. The earlier
potentials in Ref. 1 are not included in POTLIB because they are
not recommended. The potential routines give the ground (U11) and
first singlet excited (U22) diabats, the diabatic coupling (U12),
the ground (V1) and first singlet excited (V2) adiabats, and the
Cartesian gradients of U11, U22, U12, V1, and V2.
This potential has additional correction terms used for fitting
to the experimental dissociation limits.
This is code 2 for the ammonia potentials and diabatic coupling.
Code 2 differs from code 1 in the order in which the terms are
evaluated and so these two codes give slightly different answers
due to roundoff; both are correct within the limits of round off
error. Code 2 is more efficient than code 1 (it runs faster).
For the convenience of users who may wish to modify the potential,
we include both versions in POTLIB. We recommend using code 2 for
applications because it runs faster.
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