Fractional Occupation Numbers



Hello CCLers
 Thanks for these first suggestions, I think I should clarify my question
 since it seems it has led to some misunderstandings.
 I came across with a few papers from Goddard and Orlova such as:
 JChemPhys v111 n17 p7705 1999
 JChemPhys v112 n23 p10085 2000
 They use g98 and several functionals with partial occupation numbers to
 study concerted reactions and they report really nice results compared
 with MCSCF methods. I would like to use this approach but I don not find
 any documentation for g98.
 Someone suggested to try a fractional total charge for the system, this is
 not what I ment to do. Furthermore, gaussian will crash because the code
 is expecting an integer for that value, not a floating point.
 Thanks for your feedback
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    Carlos Silva Lspez
  Dept. Qummica Organica
   Universidade de Vigo
   Phone:0034 986812226
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