Scine::Sparrow
5.1.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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A class for post-SCF corrections (e.g., D3) More...
#include <PostScfCorrections.h>
Public Member Functions | |
PostScfCorrections () | |
Default Constructor. | |
~PostScfCorrections () | |
Default Destructor. | |
void | calculate (Utils::Derivative deriv) |
Evaluate all post-SCF corrections. More... | |
A class for post-SCF corrections (e.g., D3)
void Scine::Sparrow::PostScfCorrections::calculate | ( | Utils::Derivative | deriv | ) |
Evaluate all post-SCF corrections.
deriv | The highest derivative (w.r.t. nuclear coordinates) required |