OEAM1Options

class OEAM1Options

This class provides an interface to setup options required for OEAM1 calculations.

The OEAM1Options class defines the following public methods:

Constructors

OEAM1Options()
OEAM1Options(const OEAM1Options&)

Default and copy constructors.

operator=

OEAM1Options &operator=(const OEAM1Options &)

GetMaxScfIter

unsigned int GetMaxScfIter() const

Gets the maximum number of self-consistent field iterations to be used.

GetNumericGradDelta

double GetNumericGradDelta() const

Gets the current value of the numerical gradients delta to be used for gradients calculation.

GetSCFTolerance

double GetSCFTolerance() const

Gets the current value of the self-consistent field calculation tolerance.

GetSemiMethod

unsigned int GetSemiMethod() const

Gets the current value of the semi-empirical method to be used.

SetMaxScfIter

void SetMaxScfIter(const unsigned int)

Sets the maximum number of self-consistent field iterations to be used.

SetNumericGradDelta

void SetNumericGradDelta(const double)

Sets the value of the numerical gradients delta to be used for gradients calculation.

SetSCFTolerance

void SetSCFTolerance(const double)

Sets the value of the self-consistent field calculation tolerance.

SetSemiMethod

void SetSemiMethod(const unsigned int)

Sets the semi-empirical method to be used for the calculations. The default is OEMethodType_AM1. Alternatives are defined in the OEMethodType namespace.