ASD-DMRG — BAGEL Manual

# ASD-DMRG

## Description

ASD-DMRG algorithm is able to deal with molecular aggregates with more than two sites.

## Multisite construction

- Description
- Keywords
- Prerequisite

## Keywords

`method`

Description: Method to compute active subspaces.
Datatype: string
Value:
`ras`: use restricted active space configuration interaction method

`ras`

Description: Specify restricted active space method settings.
Recommendation: See Restricted active space configuration interaction (RASCI) for details.

`restricted`

Description: Specify occupation restriction in active space.
Recommendation: See sample input for details.

`spaces`

Description: Specify important single site states with the following keys:
`charge`, `spin`, `nstate`
Recommendation: See sample input for details.

`nstates`

Description: Number of target states.
Datatype: int
Default 1

`ntrunc`

Description: Number of dmrg states to keep.
Datatype: int

`thresh`

Description: Threshold for convergence in Davidson diagonalization.
Datatype: double

`maxiter`

Description: Maximum number of iterations for Davidson diagonalization.
Datatype: int
Default: 50

`perturb`

Description: Initial perturbation value.
Datatype: double
Default: 0.001
Recommendation: Use default.

`perturb_thresh`

Description: Threshold for energy convergence when perturbation is applied.
Datatype: double
Default: 0.0001
Recommendation: Use default.

`perturb_min`

Description: Minimum perturbation to be applied.
Datatype: double
Default: 0.00001
Recommendation: Use default.

## Example

Here is a sample calculation of Helium trimer aggregate with ASD-DMRG.

### Sample input

    { "bagel" : [

    {
      "title" : "molecule",
      "basis" : "svp",
      "df_basis" : "svp-jkfit",
      "angstrom" : false,
      "cartesian" : false,
      "geometry" : [
        {"atom" :"He", "xyz" : [    0.00000000000,     0.00000000000,     0.00000000000] }
      ]
    },

    {
      "title" : "hf",
      "saveref" : "A"
    },

    {
      "title" : "molecule",
      "basis" : "svp",
      "df_basis" : "svp-jkfit",
      "angstrom" : false,
      "cartesian" : false,
      "geometry" : [
        {"atom" :"He", "xyz" : [    0.00000000000,     0.00000000000,     3.00000000000] }
      ]
    },

    {
      "title" : "hf",
      "saveref" : "B"
    },

    {
      "title" : "molecule",
      "basis" : "svp",
      "df_basis" : "svp-jkfit",
      "angstrom" : false,
      "cartesian" : false,
      "geometry" : [
        {"atom" :"He", "xyz" : [    0.00000000000,     0.00000000000,     6.00000000000] }
      ]
    },

    {
      "title" : "hf",
      "saveref" : "C"
    },

    {
      "title" : "multisite",
      "refs" : ["A", "B", "C"],
      "active" : [ [1, 2, 3, 4, 5] ],
      "hf" : {
        "thresh" : 1.0e-12
      },
      "localization" : {
        "max_iter" : 50,
        "thresh" : 1.0e-12
      }
    },

    {
      "title" : "asd_dmrg",
      "nstate" : 2,
      "ntrunc" : 100,
      "method" : "ras",
      "thresh" : 1.0e-8,
      "perturb" : 0.001,
      "perturb_min" : 1.0e-7,
      "perturb_thresh" : 1.0e-7,
      "ras" : {
        "nguess" : 5,
        "maxiter" : 50,
        "thresh" : 1.0e-8
      },
      "maxiter" : 50,
      "spaces" : [ [ {"charge" : 0, "nspin" : 0, "nstate" : 1},
                     {"charge" : 0, "nspin" : 2, "nstate" : 1},
                     {"charge" : 1, "nspin" : 1, "nstate" : 1},
                     {"charge" : -1, "nspin" : 1, "nstate" : 1} ] ],
      "restricted" : [ { "orbitals" : [ 1, 0, 4], "max_holes" : 1, "max_particles" : 1 } ]
    }

    ]}

## Reference

Description of Reference | Reference
--- | ---
Active space decomposition with multiple sites: density matrix renormalization group algorithm | S. M. Parker and T. Shiozaki, J. Chem. Phys. 141, 211102 (2014).