nwchem : B3LYP Gradient

Driver module for computing energies with QCEngine.

This class relies on _run_impl to actually implement run_.

Please Cite

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Property Types

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

simde::Derivative<simde::TotalEnergy, chemist::PointSet<double>, std::vector<double, std::allocator<double>>>
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
Arg 1	N/A	N/A
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.

Arg 1

Description : N/A
Default Value : N/A
Optional? : False
Opaque? : True
Domain Restrictions :
- Type == chemist::PointSet<double>

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
Derivative	std::vector<double, std::allocator<double>>	N/A
Energy	double	The computed energy

Submodules

The module defines no submodules.