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- > EXPORT MOLCAS_MOLDEN=ON
- > COPY $InpDir/$Project.xyz $WorkDir
- > COPY $InpDir/$Project.key $WorkDir
- > COPY $InpDir/melacu63.prm $WorkDir
- > COPY $InpDir/$Project.JobIph $WorkDir
- > FOREACH ITER in (1 .. 400)
- > EXPORT CONT=1
- &SEWARD
- DOANA
- &ESPF
- External = Tinker
- lamorok
- &RASSCF
- JobIph
- cirestart
- spin = 1
- nActEl = 12 0 0
- Ras2 = 12
- Inactive = 76
- CIroot = 2 2 1
- MDRLXR = 2
- > COPY $WorkDir/$Project.JobIph $InpDir/$Project.JobIph.new
- > COPY $Project.JobIph $Project.JobOld
- &surfacehop
- frand = 0.25
- &MCLR
- &ALASKA
- &DYNAMIX
- VELVer
- DT = 41.322314
- VELO = 0
- THER = 0
- HOP = 1
- > COPY $WorkDir/$Project.xyz $InpDir/$Project.Final.xyz
- > COPY $WorkDir/$Project.md.energies $InpDir/
- > COPY $WorkDir/$Project.md.xyz $InpDir/
- > EXPORT EST=00$CONT
- > If ( -FILE $Project.$EST )
- > COPY $WorkDir/$Project.$EST $InpDir
- > EndIf
- > EVAL CONT=$CONT+1
- > EndDo
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