What question did this study set out to answer?

To evaluate and compare the computational efficiency and convergence behavior of Cartesian coordinates with an initial Hessian against natural internal coordinates during molecular geometry optimization.

September 1, 1993Journal of Computational Chemistry

Techniques for geometry optimization: A comparison of cartesian and natural internal coordinates

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To evaluate and compare the computational efficiency and convergence behavior of Cartesian coordinates with an initial Hessian against natural internal coordinates during molecular geometry optimization.
Benchmarked geometry optimization routines across a diverse set of 33 molecules displaying various symmetries and structural architectures.
Assessed performance across unconstrained and constrained optimizations, comparing automated natural internal coordinates directly against Cartesian and Z-matrix coordinates.
Both Cartesian coordinates and natural internal coordinates demonstrated comparable computational efficiency across the 33 evaluated molecules.
Optimizations in natural internal coordinates showed a marked tendency to converge to global minima, whereas Cartesian optimizations converged to the local minimum nearest the starting geometry.
Natural internal coordinates proved superior to traditional Z-matrix coordinates due to their automated generation directly from input Cartesian geometries.

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Implication

Computational analysis demonstrates comparable efficiency between Cartesian and natural internal coordinates across 33 molecules, highlighting advantages in finding global minima.

Cite This Study

Jon Baker (1993) studied this question.

synapsesocial.com/papers/6a89b24ad89205768aeb436b https://doi.org/10.1002/jcc.540140910

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Implication

Computational analysis demonstrates comparable efficiency between Cartesian and natural internal coordinates across 33 molecules, highlighting advantages in finding global minima.

Techniques for geometry optimization: A comparison of cartesian and natural internal coordinates

Key Points

Discussion

Implication

Cite This Study

Techniques for geometry optimization: A comparison of cartesian and natural internal coordinates

Key Points

Discussion

Implication

Cite This Study