Hi

I work currently on a complex, I perform some calculations with the
Slaterdeterminants keyword. As a result, I got the following warning
message:

WARNING: LOSS OF CHARGE DUE TO FIT

    exact number of electrons: 72.000000

    number of electrons from P/S-mat: 71.824288

    from unconstrained fit: 71.713348

 Necessary to scale fitcoeffs to exact number of electrons

 It might be necessary to set the input parameter EPSFIT higher

Did anybody get it already ? I tried to change the epsfit coefficient
like it’s written but I don’t see any difference.

In which scale I have to play with this coefficient if I want to avoid
this phenomena?

Thanks a lot

Rauzy Cédrick
Received on 2003-05-19 14:59:39