[molpro-user] State-average MCSCF gradients with RS2

[Raffaele Borrelli]

Dear All,

I am trying to compute gradients for a SA-MCSCF wavefunctions using the 
RS2 module, and
the noexc keyword, however molpro exits with the following error:

TOO MANY ACTIVE ORBITALS: 50 THIS VERSION ALLOWS 32

  GLOBAL ERROR fehler on processor   0

I understand the error, which has already been reported elsewhere in the 
forum, however my question is why is the module complaining that I have 
too many active orbitals if
I use the noexc keyword? I thought that noexc woudl suppress any type of 
excitation actually leaving the rs2 wavefunction as a sa-mcscf.
Is this just a technical problem, a bug, or am I missing something?

Thanks for the help,
Lello

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Dr Raffaele Borrelli
Department of Chemistry
University of Salerno
via Ponte don Melillo
Fisciano (SA), Italy I-84084
phone: +39-089 969593
email: rborrelli at unisa.it
web: http://www.theochem.unisa.it
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