struct rgpot::XTBConfig¶

Overview¶

struct XTBConfig {
    // fields
 
    GFNMethod method = GFNMethod::GFN2xTB;
    double accuracy = 1.0;
    double electronic_temperature = 300.0;
    int max_iterations = 250;
    double charge = 0.0;
    int uhf = 0;
};

Detailed Documentation¶

Fields¶

int uhf = 0

Number of unpaired electrons (libxtb uhf; multiplicity 2 => uhf 1).