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<hydrogen_D2h.out><hydrogen_no_sym.out>
Dear Seva,
the two first columns are the alpha-part and the final two the beta-component of the spinor.
The reason why the D2h output looks nicer than the C1 output is
because of symmetry.
A bit up in the output you find the following
Spinor structure ---------------- * Fermion irrep no.: 1 * Fermion irrep no.: 2 La | Ag (1) B1g(2) | La | Au (1) B1u(2) | Sa | Au (1) B1u(2) | Sa | Ag (1) B1g(2) | Lb | B2g(3) B3g(4) | Lb | B2u(3) B3u(4) | Sb | B2u(3) B3u(4) | Sb | B2g(3) B3g(4) |
The point is that the complete spinor transforms according to fermion
irreps. These are the extra irreps, spanned by half-integer spin
functions, that are added when you go from single to double point
groups. However, each component of the spinor is a complex
function and its real and imaginary parts span boson
irreps, so the irreps you find in a "normal" character table. This
realization is the basis of the quaternion symmetry scheme of
DIRAC
http://dx.doi.org/10.1063/1.479958
When there is enough symmetry DIRAC will fix the irreps associated with each real and imaginary part of spinors, as you see above. This already gives more neat outputs, as you have observed, but is exploited to give significant reductions in computing time and storage. When there is no symmetry you see
Spinor structure ---------------- * Fermion irrep no.: 1 La | A (1) A (1) | Sa | A (1) A (1) | Lb | A (1) A (1) | Sb | A (1) A (1) |
so now contributions to coefficients come all over the place.
You should also note that when you have symmetry DIRAC will form symmetry-adapted combinations of basis functions. These are indicated in the output
Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 161 100 100 54 161 100 100 54 Number of large orbitals in each symmetry: 54 30 30 16 54 30 30 16 Number of small orbitals in each symmetry: 107 70 70 38 107 70 70 38 * Large component functions Symmetry Ag ( 1) 10 functions: H s 1+2 5 functions: H pz 1-2 4 functions: H dxx 1+2 4 functions: H dyy 1+2 4 functions: H dzz 1+2 3 functions: H fxxz1-2 3 functions: H fyyz1-2 3 functions: H fzzz1-2
....
and the vector print is based on these. If you want the vectors printed without symmetry combinations you can use this keyword
http://www.diracprogram.org/doc/release-21/manual/analyze/privec.html#aolab
All the best,
Trond
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