[molpro-user] Odd basis set output

[Ciarán Mooney]

Afternoon,

I am trying to do a CASSCF calculation using a 6-31G* basis set.

The start of the HF calculation seems to have an odd output, seemingly 
saying that the basis being used is cc-pVTZ. Which is very odd.

Later the result of the CASSCF calculation is 0.01 Hartrees higher than 
I expect.

Have I specified the basis set incorrectly?

The input:

====================
  basis = 6-31G*

  {hf
  wf,98,1,0}
  {casscf
  closed,43
  occ,54
  wf,98,1,0
  state,2
  maxit,20}
====================

The output:
====================
1PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner


  NUMBER OF ELECTRONS:      49+   49-    SPACE SYMMETRY=1    SPIN 
SYMMETRY=Singlet
  CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.94E-07 (Energy)
  MAX. NUMBER OF ITERATIONS:       60
  INTERPOLATION TYPE:            DIIS
  INTERPOLATION STEPS:              2 (START)      1 (STEP)
  LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN)




    Atom=C  basis=cc-pVTZ           lmin=0  lmax=1
    Atom=H  basis=cc-pVTZ           lmin=0  lmax=1
    Atom=O  basis=cc-pVTZ           lmin=0  lmax=1
    Atom=H  basis=cc-pVTZ           lmin=0  lmax=1
    Atom=C  basis=cc-pVTZ           lmin=0  lmax=1
    Atom=H  basis=cc-pVTZ           lmin=0  lmax=1
    Atom=C  basis=cc-pVTZ           lmin=0  lmax=1
    Atom=H  basis=cc-pVTZ           lmin=0  lmax=1
    Atom=O  basis=cc-pVTZ           lmin=0  lmax=1
    Atom=N  basis=cc-pVTZ           lmin=0  lmax=1
    Atom=H  basis=cc-pVTZ           lmin=0  lmax=1

  Orbital guess generated from atomic densities. Full valence occupancy: 
   49
====================

Regards,

Ciarán Mooney