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instantons [2020/06/12 15:38] may add link to required input file |
instantons [2022/01/20 14:42] (current) may bug6337 |
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| ===== Examples ===== | ===== Examples ===== | ||
| - | Here we give an example for calculating the rate of the $\mathrm{H+H_2\rightarrow H_2+H}$ reaction at 250 K using MRCI. The Molpro input file is | + | Here we give an example for calculating the rate of the $\mathrm{H+H_2\rightarrow H_2+H}$ reaction at 250 K using MRCI. The Molpro input file is below and requires also {{: |
| <code - examples/ | <code - examples/ | ||
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| proc beadpot={ | proc beadpot={ | ||
| - | uhf | + | {uhf; |
| } | } | ||