Restricted and Unrestriced Hartree Fock Driver Including the DIIS Algorithm written in Fortran. The one- and two body parts (h) and (G) tensors were provided by a separate program (TALSH library).
Test calculation of UHF H2 molecule provided the following output as textfile:
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HARTREE-FOCK PROGRAM
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Input Reader
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Calculation type: | UHF
Number of electrons: | 2
Maximum SCF cycles: | 15
SCF convergence threshold: | 1.000E-13
Convergence accelerator: | DIIS
Size of the DIIS space: | 10
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Iter Energy [F,P] Error Conv. Acc.
1 -1.00090511 8.164E-01 1.335E-01
2 -1.02142176 1.382E-02 2.451E-03 DIIS
3 -1.02142804 4.252E-06 7.550E-07 DIIS
4 -1.02142804 1.309E-09 2.324E-10 DIIS
5 -1.02142804 1.250E-14 5.923E-16 DIIS
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SUCCES
SCF CONVERGED AFTER 5 CYCLES
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Total SCF Energy [a.u.]
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Total Energy: | -1.0214280393132
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Energy Components [a.u.]
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One electron energy: | -1.8910948271135
Two electron energy: | 0.4916830675860
Electronic energy: | -1.3994117595275
Nuclear repulsion: | 0.3779837202143
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ORBITAL ENERGIES
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NO OCC [a.u.]
1 1.0000 -0.45386
2 1.0000 -0.45386
3 0.0000 0.05634
4 0.0000 0.05634
5 0.0000 0.49611
6 0.0000 0.49611
7 0.0000 0.58998
8 0.0000 0.58998
9 0.0000 1.31597
10 0.0000 1.31597
11 0.0000 1.35871
12 0.0000 1.35871
13 0.0000 1.35875
14 0.0000 1.35875
15 0.0000 1.65550
16 0.0000 1.65550
17 0.0000 1.65554
18 0.0000 1.65554
*** Terminating Normally ***