Avogadro with Gaussian IRC calculation

Описание к видео Avogadro with Gaussian IRC calculation

HOW TO OBTAIN A FULL REACTION PATHWAY:

1. OPT REACTANTS AND PRODUCTS
2. FIND TS GUESS USING QST2
3. DETERMINE SADDLE POINT USING OPT=TS
4. VERIFY THAT IT IS 1ST ORDER : 1 iFREQ
5. PERFORM FORWARD AND REVERSE IRC
6. VISUALIZE IN AVOGADRO THE ENTIRE REACTION

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