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Transition-state Search Using Analytic Gradients

input, FCM file (from a HF-SCF/3-21G calculation), and output for transition-state search at MP2 level using analytic gradients (Cerjan-Miller eigenvector following method (see J. Chem. Phys. 75, 2800 (1981))

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Page last modified on January 07, 2023, at 02:41 PM
CFOUR is partially supported by the U.S. National Science Foundation.