nwchem : CCSD(T)

Driver module for computing energies with QCEngine.

This class relies on _run_impl to actually implement run_.

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Property Types

The following is a list of property types that this module satisfies.

• simde::TotalEnergy

Module Inputs

This section details the full list of inputs that the module accepts. Inputs that are not listed as optional must have their value set before the module can be run. Inputs can be set manually by calling the module’s change_input function or by passing arguments to a property type.

Quick Reference

The following table provides a quick summary of the inputs available to this module. The columns are:

• Key: The key used to retrieve the option,

• Default : The initial value, if one exists, and

• Description : A human readable description of what the option is used for.

Key	Default	Description
basis set	N/A	Name of AO basis set
Chemical System	N/A	The chemical system
method	Pybind11 Object	Level of theory
program	Pybind11 Object	Friend to call

Detailed Descriptions

The following subsections provide detailed descriptions of each input recognized by this module. The subsection headings are the name of the input. Within each subsection we list:

• Description : A human readable description of what the option is used for.

• Default Value : The initial value, if one exists.

• Optional? : Whether the value must be set inorder for the module to run.

• Opaque? : Does the value of the input influence memoization?.

• Domain Restrictions : Criteria a value must obey to be deemed valid.

basis set

• Description : Name of AO basis set

• Default Value : N/A

• Optional? : False

• Opaque? : True

• Domain Restrictions :

  • Type == pluginplay::python::PythonWrapper

Chemical System

• Description : The chemical system

• Default Value : N/A

• Optional? : False

• Opaque? : True

• Domain Restrictions :

  • Type == chemist::ChemicalSystem

method

• Description : Level of theory

• Default Value : Pybind11 Object

• Optional? : False

• Opaque? : True

• Domain Restrictions :

  • Type == pluginplay::python::PythonWrapper

program

• Description : Friend to call

• Default Value : Pybind11 Object

• Optional? : False

• Opaque? : True

• Domain Restrictions :

  • Type == pluginplay::python::PythonWrapper

Module Results

This section tabulates the full list of results that the module returns. The columns respectively are:

• Key: What the result is called

• Type: The C++ type of the result

• Description: What the result is/how it was computed.

Note

A given property type will only return a subset of the available results. Additional results can be accessed by using other property types or by using the Module class’s advanced API.

Key	Type	Description
Energy	double	The computed energy

Submodules

The module defines no submodules.