Modified virtual orbitals.

The virtual canonical Hartree-Fock orbitals are not the optimal choice for correlated calculations in which the virtual space is truncated; the lower orbitals tend to be diffuse since they see the N + 1 electron system. One may exploit the freedom of rotation amongst the virtual orbitals to obtain orbitals better suited for correlated calculations. The default option in DIRAC is to generate the modified virtual orbitals by construction of a Fock operator for the system with some electrons removed, as first proposed by Bauschlicher [Bauschlicher1980]. The orbital string specified with .MVOVEC indicates what occupied orbitals to remove in the construction of the Hartree-Fock potential.

Note that the resulting modified virtual orbitals are no longer canonical and can not be used in MP2 calculations; they can be used in the DIRRCI – Direct CI module and RELCCSD modules.



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Read Specification of orbital strings of orbitals to be included in the Hartree-Fock potential when constructing the cationic Fock operator.


Specify what two-electron integrals to include during the construction of the modified virtual orbitals (default: .INTFLG under **HAMILTONIAN).

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