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Compact Vibrational Wave Functions via Linear Optimization
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DOI：10.1002/qua.70177.png)
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Abstract
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We present a deterministic all-parameter optimization method based on analytic derivatives for vibrational wave functions in a separable product form represented in a distributed Gaussian basis. The optimization of the center and width parameters of the basis allows for compact wave function representations at a small basis size. We illustrate the approach by computing ground and excited vibrational states of anharmonic model systems and the 9-dimensional formic acid monomer.
Keywords:
anharmonic molecular vibration
Gaussian basis optimization
linear optimization
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