OPTIMIZATION

Section of information on optimization thresholds and algorithms. [Edit on GitHub]

Keywords

• DAMPING

• EPS_DIIS

• EPS_SCF

• MAX_ITER

• N_DIIS

Keyword descriptions

DAMPING: real = 4.00000000E-001

Usage: DAMPING 0.4

Damping parameter for extrapolation method [Edit on GitHub]

EPS_DIIS: real = 1.00000000E+004

Usage: EPS_DIIS 0.01

Starting DIIS method at convergence to EPS_DIIS [Edit on GitHub]

EPS_SCF: real = 1.00000000E-006

Usage: EPS_SCF 1.e-10

Convergence criterion for SCF [Edit on GitHub]

MAX_ITER: integer = 200

Usage: MAX_ITER 50

Maximum number of iterations for optimization [Edit on GitHub]

N_DIIS: integer = 5

Usage: N_DIIS 6

Maximum number of DIIS vectors [Edit on GitHub]