wfhmo - wfppp   

    HUWagner

MO Programme HMO and PPP Pariser-Parr-Pople pi-SCF

Hans-Ulrich Wagner LMU München und Jürgen Fabian TU Dresden


Beispiel-Rechnungen mit den Programmen wfhmo und wfppp


pi-System

HMO

PPP pi-SCF

  • Input -file: hexatriene.mol
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  • Output-file: hexatriene.hmo
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  • MOs   -file: hexatriene.hos
  • Input -file: hexatriene.mol
  •  
  • Output-file: hexatriene.ppp
  •  
  • MOs   -file: hexatriene.mos
  • Input -file: benzene.mol
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  • Output-file: benzene.hmo
  •  
  • MOs   -file: benzene.hos
  • Input -file: benzene.mol
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  • Output-file: benzene.ppp
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  • MOs   -file: benzene.mos
  • Input -file: fulvene.mol
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  • Output-file: fulvene.hmo
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  • MOs   -file: fulvene.hos
  • Input -file: fulvene.mol
  •  
  • Output-file: fulvene.ppp
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  • MOs   -file: fulvene.mos
  • Input -file: pentacyanin.mol
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  • Output-file: pentacyanin.hmo
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  • MOs   -file: pentacyanin.hos
  • Input -file: pentacyanin.mol
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  • Output-file: pentacyanin.ppp
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  • MOs   -file: pentacyanin.mos
  • Input -file: naphthalin.mol
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  • Output-file: naphthalin.hmo
  •  
  • MOs   -file: naphthalin.hos
  • Input -file: naphthalin.mol
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  • Output-file: naphthalin.ppp
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  • MOs   -file: naphthalin.mos
  • Input -file: azulen.mol
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  • Output-file: azulen.hmo
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  • MOs   -file: azulen.hos
  • Input -file: azulen.mol
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  • Output-file: azulen.ppp
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  • MOs   -file: azulen.mos

  • Dokumentation WFPPP FORTRAN Programm (pdf)


    Hans-Ulrich Wagner , München, den 29.11.2011.