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Quantum chemical approach for condensed-phase thermochemistry (VI): Harmonic solvation model with gaussian-charge polarizable continuum model
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DOI：10.1016/j.cplett.2026.142852.png)
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Abstract
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• Gaussian-charge harmonic solvation model (GC-HSM) is proposed. • Analytical first and second derivatives of the solvation energy are formulated and implemented for GC-HSM. • GC-HSM provides a smooth potential energy surface and a consistent analytical gradient. • Analytical second derivatives significantly reduce the computational cost.
Keywords:
Gaussian-charge polarizable continuum model
Harmonic solvation model
Analytical derivatives
Solvation energy
Condensed-phase thermochemistry
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