Scine::Sparrow  4.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Scine::Sparrow::PostScfCorrections Class Reference

A class for post-SCF corrections (e.g., D3) More...

#include <PostScfCorrections.h>

Collaboration diagram for Scine::Sparrow::PostScfCorrections:
Collaboration graph

Public Member Functions

 PostScfCorrections ()
 Default Constructor.
 
 ~PostScfCorrections ()
 Default Destructor.
 
void calculate (Utils::Derivative deriv)
 Evaluate all post-SCF corrections. More...
 

Detailed Description

A class for post-SCF corrections (e.g., D3)

Member Function Documentation

void Scine::Sparrow::PostScfCorrections::calculate ( Utils::Derivative  deriv)

Evaluate all post-SCF corrections.

Parameters
derivThe highest derivative (w.r.t. nuclear coordinates) required
The documentation for this class was generated from the following files: