When nwchem is asked to create an ecce.out file only the energies (and presumably coefficients etc.) from the initial guess are printed -- in an optimisation run the optimised energies are not included.
[This causes issues with ECCE since it parses ecce.out.]
For CO this means that the HOMOs are the 2px/2py pi orbitals, whereas it should be the sigma 2pz.
A quick way to reproduce:
scratch_dir /scratch
Title "carbonmonoxide_RHF"
Start carbonmonoxide_RHF
echo
charge 0
geometry autosym units angstrom
C 0.00000 0.00000 0.00000
O 1.50000 0.00000 0.00000
end
ecce_print ecce.out
basis "ao basis" spherical print
O library "def2-svp"
C library "def2-svp"
END
scf
RHF
direct
nopen 0
maxiter 99
end
driver
default
maxiter 99
end
task scf optimize
Output in ecce.out
task_optimize driver task_gradient scf%begin%molecular orbital energies RHF%28%double
-2.06501795000525e+01 -1.14942752224811e+01 -1.29692189145989e+00 -7.81918798757940e-01
-5.46693420364055e-01 -5.16678992793109e-01 -5.16678992793108e-01 2.44621770587836e-02
2.44621770587840e-02 2.83251895862959e-01 4.69012000161742e-01 6.36984670147421e-01
6.54044962424542e-01 6.54044962424543e-01 1.15860210721730e+00 1.23950122246493e+00
1.23950122246493e+00 1.57281465875697e+00 1.86870012931265e+00 1.86870012931266e+00
1.87282493544035e+00 1.87282493544035e+00 2.15021054469377e+00 2.96834635870527e+00
2.96834635870527e+00 3.14346984274016e+00 3.14346984274017e+00 3.57527599759816e+00
Whereas if I take the optimised structure:
scratch_dir /scratch
Title "carbonmonoxide_RHF-SE"
Start carbonmonoxide_RHF-SE
echo
charge 0
geometry autosym units angstrom
C 0.00000 0.00000 -0.660530
O 0.00000 0.00000 0.446244
end
ecce_print ecce.out
basis "ao basis" spherical print
C library "def2-svp"
O library "def2-svp"
END
scf
RHF
nopen 0
end
task scf energy
we get the right configuration
task_energy scf%begin%molecular orbital energies RHF%28%double
-2.06664623968204e+01 -1.13601389323355e+01 -1.52412630833569e+00 -8.00224156802702e-01
-6.52629173542975e-01 -6.52629173542975e-01 -5.48090022993904e-01 1.56464590937360e-01
1.56464590937361e-01 3.54479852946516e-01 5.67122752268803e-01 6.70819331283117e-01
6.70819331283120e-01 1.00024989522097e+00 1.15865008954168e+00 1.23727030117065e+00
1.23727030117065e+00 1.49842038454684e+00 1.88168582049206e+00 1.88168582049206e+00
1.98311182405323e+00 1.98311182405323e+00 2.82374726305809e+00 2.96727426887592e+00
2.96727426887592e+00 3.58731907896734e+00 3.58731907896735e+00 4.03518843168410e+00
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