[molpro-user] Odd basis set output

[Grant Hill]

Dear Ciarán,

The output in the HF section is indicating that the VTZ basis (using contraction coefficients of the s and p functions IIRC) is being used to form the initial guess. This is entirely normal.

What are you basing the expected energy on? One potential culprit could be differences in spherical and cartesian coordinates. 

You can verify you have the correct basis using 'print,basis' near the top of your Molpro input file.

Regards,

Grant


On 31 Aug 2011, at 09:24, Ciarán Mooney wrote:

> 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
> 
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