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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
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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 {{:examples:instanton_initial.xyz}}.
  
 <code - examples/instanton.inp> <code - examples/instanton.inp>
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 </code> </code>
  
-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.
  
 <code - examples/splitting.inp> <code - examples/splitting.inp>
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 proc beadpot={ proc beadpot={
-uhf+{uhf;wf,sym=1,spin=1}
 } }