Posted by Jellby on June 05, 2007 at 15:24:28:
Hello,
When calculating the gradient for a given root in a CASSCF wavefunction, I use the RlxRoot parameter. Then Alaska calls Mclr as needed... but it seems Alaska ignores the parameters specified for itself in the input!
I mean, I have this in the input:
&ALASKA &END
Cutoff
1.0D-10
End of input
But instead Alaska is called with this input file in the WorkDir directory:
&Alaska &End
Show
CutOff
1.0D-7
End of Input
(i.e., it uses cutoff 1.0E-7 instead of 1.0E-10)
Looking into the source code (alaska_super_driver.f) it seems this is hardcoded. Is this the intended behaviour?
Thanks