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Steepest descent reaction path integration using a first-order predictor–corrector method
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10.1063/1.3514202
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Affiliations:
1 Gaussian, Inc., 340 Quinnipiac Street, Building 40, Wallingford, Connecticut 06492, USA
2 Department of Chemistry, Wayne State University, Detroit, Michigan 48202, USA
a) Author to whom correspondence should be addressed. Electronic mail: hrant@gaussian.com.
J. Chem. Phys. 133, 224101 (2010)
/content/aip/journal/jcp/133/22/10.1063/1.3514202
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/22/10.1063/1.3514202

## Figures

FIG. 1.

Reaction path following on the Müller–Brown surface using a step size of 0.10 with (a) Euler (×) and LQA (○) integrators, and (b) EulerPC (×) and HPC (○) integrators. Stationary points are indicated by solid circles and the reference reaction path is given by the solid curve connecting the stationary points. See the text for details.

FIG. 2.

Reaction path following on the Müller–Brown surface using a step size of 0.20 with (a) Euler (×) and LQA (○) integrators, and (b) EulerPC (×) and HPC (○) integrators. Stationary points are indicated by solid circles and the reference reaction path is given by the solid curve connecting the stationary points. See the text for details.

FIG. 3.

HCN angle vs C–H bond distance along the HCN → HNC reaction pathway using the EulerPC integration and step sizes of 0.10 (×) and 0.40 (○) amu bohr. Results of Euler integration using a step size of 0.40 amu bohr are also shown (△). The reference reaction path results are given by the solid curve.

FIG. 4.

Four center elimination reaction pathway using the EulerPC integration and step sizes of 0.10 (×) and 0.40 (○) amu bohr. Results of Euler integration using a step size of 0.40 amu bohr are also shown (△). The reference reaction path results are given by the solid curve.

FIG. 5.

Reaction path for Cl + HCCl → ClCH + Cl, using the EulerPC integration and step sizes of 0.10 (×) and 0.40 (○) amu bohr. Results of Euler integration using a step size of 0.40 amu bohr are also shown (△). The reference reaction path results are given by the solid curve.

FIG. 6.

HCOH → HCO reaction path using the EulerPC integration and step sizes of 0.10 (×) and 0.40 (○) amu bohr. Results of Euler integration using a step size of 0.40 amu bohr are also shown (△). The reference reaction path results are given by the solid curve.

FIG. 7.

SiH + H → SiH reaction path using the EulerPC integration and step sizes of 0.10 (×) and 0.40 (○) amu bohr. Results of Euler integration using a step size of 0.40 amu bohr are also shown (△). The reference reaction path results are given by the solid curve.

## Tables

Table I.

RMS and maximum integration errors for reaction paths solved using EulerPC with analytic Hessians at all predictor integration steps.a

Table II.

RMS and maximum integration errors for reaction paths solved using EulerPC with a step size of 0.10 amu bohr incorporating Hessian updating for some or all predictor integration steps.a

/content/aip/journal/jcp/133/22/10.1063/1.3514202
2010-12-08
2014-04-24

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