Geometry optimization in quantum Monte Carlo with solution mapping: Application to formaldehyde

Schuetz, C.A.; Frenklach, M.; Kollias, A.C.; Lester Jr, W.A.
November 2003
Journal of Chemical Physics;11/8/2003, Vol. 119 Issue 18, p9386
Academic Journal
The solution mapping methodology is presented as a method of geometry optimization of molecules in the quantum Monte Carlo method. Applied to formaldehyde as a test system, this approach is found to yield optimized bond lengths and bond angle in the diffusion Monte Carlo method that lie within experimental error. The variational Monte Carlo optimized geometry also lies within experimental error, with the exception of the CH bond length, which is slightly underestimated. Additionally, the resulting quadratic representation of the potential energy surface in the region of the minimum is used to calculate three of the force constants and harmonic frequencies. © 2003 American Institute of Physics.


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