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How to use

The keyword $soghf enforces the two-component calculations. Keywords for specification of the method of calculation are the same as for the one-component case ($dft and $rij for pure density functional calculations within the RI-J-approximation, $rij and $rik for Hartree-Fock with the RI-approximation for Coulomb and exchange operators, and all three keywords for Hybrid-DFT). The DIIS scheme for complex Fock operators can be activated by inserting $gdiis in the control-file. For closed-shell species a Kramers invariant density functional formalism (only pure density functionals) can be switched on with the keyword $kramers. These keywords have to be inserted into the control-file manually.

As start wavefunctions Hückel-, UHF- or RHF-wavefunctions may be used. The two-component formalism does not support the point group symmetries, start wave functions may be transformed to C1 symmetry by define or the script 'uhfuse'.

For spin-orbit treatments two-component ECPs (suffix -2c) are required, the use of extended basis sets accounting for the spatial splitting of inner p-shells (also suffix -2c) is recommended (see [63]). ECPs and basis sets def2-XVP-2c (X=S ,TZ ,QZ ) are available for Ag - I, Au - At, they can be selected within the define session. RI-J and RI-JK auxiliary basis sets of def2-type are of sufficient flexibility for two-component treatments; they are the same with and without suffix -2c.

The two-component formalism may be most easily prepared and applied in the following way:


next up previous contents index
Next: Using the Douglas-Kroll-Hess (DKH) Up: Two-component Hartree-Fock and DFT Previous: Background Theory   Contents   Index
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