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

Type: real
Default: 4.00000000E-001
Usage: DAMPING 0.4

Description: Damping parameter for extrapolation method [Edit on GitHub]

EPS_DIIS

Type: real
Default: 1.00000000E+004
Usage: EPS_DIIS 0.01

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

EPS_SCF

Type: real
Default: 1.00000000E-006
Usage: EPS_SCF 1.e-10

Description: Convergence criterion for SCF [Edit on GitHub]

MAX_ITER

Type: integer
Default: 200
Usage: MAX_ITER 50

Description: Maximum number of iterations for optimization [Edit on GitHub]

N_DIIS

Type: integer
Default: 5
Usage: N_DIIS 6

Description: Maximum number of DIIS vectors [Edit on GitHub]