# Differences

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 instantons [2020/06/11 18:17]127.0.0.1 external edit instantons [2022/01/20 14:42] (current)may bug6337 2022/01/20 14:42 may bug63372020/06/12 16:25 may add link to required input file2020/06/12 15:38 may add link to required input file2020/06/11 18:17 external edit 2022/01/20 14:42 may bug63372020/06/12 16:25 may add link to required input file2020/06/12 15:38 may add link to required input file2020/06/11 18:17 external edit Line 67: Line 67: ===== 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 {{:examples:instanton_initial.xyz}}. Line 119: Line 119: - An example calculation of the tunnelling splitting in the $\mathrm{HO_2}$ cluster using UHF is provided by the input files + An example calculation of the tunnelling splitting in the $\mathrm{HO_2}$ cluster using UHF is provided by the input below which requires the {{:examples:splitting_initial.xyz}} input file. Line 129: Line 129: proc beadpot={ proc beadpot={ - uhf + {uhf;wf,sym=1,spin=1} } }