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62.1 Getting Started

The DFT embedding program is called by the EMBED,PROJ directive. When using this directive, the user must specify which MOs are associated with the active subsystem. This can be most directly accomplished through the ORBS option:

The KS calculation is performed on the full system. The EMBED,PROJ directive indicates the beginning of an embedding calculation in which subsystem A corresponds to the single MO orbital1. The HF and CCSD(T) calculations are performed on subsystem A, embedded in a subsystem interaction potential calculated at the KS level.

Alternatively to setting the ORBS array, the user can instead specify the ATOMS card:

CASSCF calculations can be used as the WF method, but some care must be taken for the specification of the active space. In particular, the OCC, CLOSED, and FROZEN cards must be specified, and they must correspond to the number of OCC, CLOSED, and FROZEN orbitals within the active subsystem:

{ks}

{embed,proj;atoms,atom1,atom2,...}

{hf}

{Multi

OCC

CLOSED

FROZEN}



Next: 62.2 Options Up: 62 WF-in-DFT EMBEDDING Previous: 62 WF-in-DFT EMBEDDING   Contents   Index   PDF

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molpro@molpro.net 2018-07-21