Fractional Occupation Numbers
- From: Carlos Silva Lopez
- Subject: Fractional Occupation Numbers
- Date: Mon, 3 Nov 2003 12:27:06 +0100 (CET)
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
Carlos Silva Lspez
Dept. Qummica Organica
Universidade de Vigo