PC GAMESS/Firefly-related discussion club

Fumihito Mohri
qzg00677@nifty.com

I am studying MCSCF method.  My final target is computation of
spin-orbit coupling constants for organic optical matetials.  
Now, I am facing a problem with MCSCF job for HCHO molecule(this is an
excersize job).
Attached file is an input file. This HCHO molecule is not co-planar.
$VEC data was obtained by RHF/6-31+G(d) for this molecule. The number
of electrons is 16, thus HOMO is the 8th MO. The active space consists
of 7th, 8th, 9th and 10th MOs (i.e. CASSCF(4,4)). Symmetry is chosen
as C1. From this file, I want to obtain optimized geometry and energy
of S1 (the first excited singlet state). But, this input file brings
only S0 result (i.e. ground state result).  Could you tell me what is
wrong with this file. I do not yet well understand the relationship
between  NSTATE, IROOT and SZ.
 I have one more question. In Gaussian, MO alternation is sometimes done
by Guess=Alter to make an appropriate active space. Does PC-Gamess have
the keyword corresponding to Guess=Alter?

Thank you in advance

This message contains the 30 kb attachment [ HCHO-MCSCF-S1.inp ] HCHO-MCSCF-S1