[molpro-user] Additional Electron Removed

[Klaus Doll]

Dear Henry,
indeed, there seems to be a problem with the open-card.
Could you please define the occupancy with occ and closed-card, and then 
in a following second HF-calculation
rotate the orbitals, so that you can occupy the orbitals which you want.
Best wishes
Klaus

On 07/21/2016 04:08 PM, Banks, Henry wrote:
> Hello,
>
> I have been trying to run the following input file, for an N2 molecule with a missing 2sigma_g electron and a missing 1pi_ux electron:
>
> ***,nitrogenMol in pvtz** basis
> memory,500,m
>
> print,orbitals,civector,basis
>
> basis
> spd,n,cc-pvtz
> c;
> end
>
> geomtyp=xyz
> geometry={
> 2
> n2
> n,0.0,0.0,-0.5
> n,0.0,0.0,0.5
> }
>
> {hf,
> wf, nelec=12, symmetry=2, spin=2
> open, 2.1, 1.2;
>                                                                                                                                     
> —
>
> However, the output is also removing the 3sigma_g electron.
>
>     Orb  Occ    Energy  Couls-En    Coefficients
>
>                                     1 1s      1 1s      1 1s      1 1s      1 2pz     1 2pz     1 2pz     1 3d0     1 3d2+    1 3d0
>                                     1 3d2+
>
>     1.1   2   -17.4288  -45.5656  1.000257  0.000940  0.000805 -0.001740  0.017674 -0.011843 -0.005534  0.000694 -0.000184 -0.001597
>                                  -0.000117
>
>     2.1   +    -3.4403  -14.4180 -0.055712  0.841434  0.051748 -0.323713  0.774160 -0.154968 -0.281711  0.066684  0.005486  0.025282
>                                   0.004498
>
>     3.1   +    -2.1793  -10.6230 -0.051299 -0.742071  0.004978  0.109501  1.167006 -0.192015 -0.387168  0.052521 -0.002944  0.020157
>                                  -0.005120
>
>                                     1 2px     1 2px     1 2px     1 3d1+    1 3d1+
>
>     1.2   +    -2.3309  -11.4162  1.139339 -0.070991 -0.341906  0.078791  0.075807
>
>                                     1 2py     1 2py     1 2py     1 3d1-    1 3d1-
>
>     1.3   2    -2.1774  -11.2226  1.137146 -0.076347 -0.324470  0.069428  0.070882
>
>                                     1 1s      1 1s      1 1s      1 1s      1 2pz     1 2pz     1 2pz     1 3d0     1 3d2+    1 3d0
>                                     1 3d2+
>
>     1.5   2   -17.4228  -45.5578  0.998063 -0.007148  0.001136 -0.002071  0.018119 -0.014963 -0.007288  0.001691 -0.000098 -0.001653
>                                  -0.000066
>
>     2.5   2    -2.0716  -10.3375 -0.033567 -1.155713 -0.035948  0.082129  0.534475 -0.043132 -0.204977  0.016044 -0.001151  0.028985
>                                  -0.003226
>
> Is there something missing from my input file? Or is there some other reason why an additional electron is being removed?
>
> This calculation was run with Molpro 2015.1.5
>
> Best,
> Henry Banks
>
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-- 
Klaus Doll
Molpro Quantum Chemistry Software
Institute of Theoretical Chemistry
Pfaffenwaldring 55
D-70569 Stuttgart
Germany
e-mail: doll at theochem.uni-stuttgart.de
phone:  +49 (0)711-685-64425