Description

The constructor of molecular aggregate for ASD-DMRG algorithm.

Keywords

multisite

Description: start construting multisite

refs

Description: provide saved reference names

Recommendation: refer to sample input for details

active

Description: specify single site active orbitals

Datatype: set<int>

hf

Description: multisite restricted Hartree-Fock calculation options

Default: use the same options as single site Hartree–Fock calculations

localization

Description: localize multisite molecular orbitals

Default: use default Orbital localization

Prerequisite

Hartree–Fock calculations are needed to obtain fragment orbitals.