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B..4.3 Improvements to the Hartree-Fock program

The atomic density guess in Hartree-Fock has been improved and extended. Guess basis sets are now available for most atoms and for all pseudopotentials. Most pseudopotentials have been linked to the appropriate basis sets, so that it is sufficient to specify, e.g.

which will select the correlation consistent triple zeta basis sets and the associated (small core) pseudopotential. Similarly, it is mostly sufficient to specify the basis set for other pseudopotential/basis set combinations.

If the wavefunction symmetry is not given in the Hartree-Fock input and not known from a previous calculation, the HF program attempts to determine it automatically from the aufbau pricniple (previously, symmetry 1 was assumed in all cases). For example,


automatically finds that the wavefunction symmetry is 8. 2018-01-22