Description

The constructor of dimer molecule. The dimer fragments can either be covalently linked or not. The active subspaces should be well separated.

Keywords

Common keywords

dimerize

Description: Set title to dimerize to start constructing dimer.

form

Description: Whether the dimer fragments are covalently linked.

Datatype: string

Value:

linked: covalently linked dimer

displace: separated fragments

Default: displace

dimer_active

Description:

for non-covalently linked dimer: specify monomer active orbitals,

for covalently linked dimer: specify dimer active orbitals.

Datatype: set<int>

hf

Description: Dimer restricted Hartree-Fock calculation options.

Default: use the same options as monomer Hartree–Fock calculations

localization

Description: Localize dimer molecular orbitals.

Default: use default Orbital localization

active_thresh

Description: Threshold overlap for obitals to be treated as active.

Datatype: double

Default: 0.5

Keywords for non-covalently linked dimer

translate

Description: Spatial distance in Cartesian coordinates, duplicate and translate one monomer to form the dimer.

Datatype: array<double, 3>

angstrom

Description: Whether the translation is in a.u. or angstrom.

Datatype: bool

Default: false

scheme

Description: Options to assign dimer active orbitals.

Datatype: string

Values:

active_first: pick active space from dimer orbitals first, then attempt to localize

localize_first: localize dimer orbitals, then pick the active space within each fragment

Default: active_first

Keywords for covalently linked dimer

region_sizes

Description: Number of atoms in three regions [left, bridge, right].

Datatype: vector<int>

Prerequisite

Hartree–Fock calculations are needed to obtain fragment molecular orbitals.