occ::qm::cc::CCSDOptions Struct Reference

#include <ccsd.h>

Public Attributes
int	max_cycle {100}
double	tol {1e-9}
	convergence on the correlation energy
double	residual_tol {0.0}
	if > 0, converge instead on max |R|, R = D (t_new - t_old) the amplitude residual (ORCA's MDCI STol)
bool	diis {true}

Member Data Documentation

diis

bool occ::qm::cc::CCSDOptions::diis {true}

max_cycle

int occ::qm::cc::CCSDOptions::max_cycle {100}

residual_tol

double occ::qm::cc::CCSDOptions::residual_tol {0.0}

if > 0, converge instead on max |R|, R = D (t_new - t_old) the amplitude residual (ORCA's MDCI STol)

tol

double occ::qm::cc::CCSDOptions::tol {1e-9}

convergence on the correlation energy

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The documentation for this struct was generated from the following file:

• /home/runner/work/occ/occ/include/occ/qm/cc/ccsd.h