OPTIMIZE_LRI_BASIS

This section specifies the parameters for optimizing the lri auxiliary basis sets for LRIGPW. The Powell optimizer is used. [Edit on GitHub]

Subsections

CONSTRAIN_EXPONENTS

Keywords

ACCURACY
CONDITION_WEIGHT
DEGREES_OF_FREEDOM
GEOMETRIC_SEQUENCE
MAX_FUN
STEP_SIZE
USE_CONDITION_NUMBER

Keyword descriptions

ACCURACY

Type: real
Default: 1.00000000E-005
Usage: ACCURACY 5.0E-4

Description: Target accuracy for the objective function (RHOEND)

[Edit on GitHub]

CONDITION_WEIGHT

Type: real
Default: 1.00000000E-006
Usage: CONDITION_WEIGHT 1.0E-4

Description: This keyword allows to give different weight factors to the condition number (LOG(cond) is used).

[Edit on GitHub]

DEGREES_OF_FREEDOM

Type: enum
Default: EXPONENTS
Usage: DEGREES_OF_FREEDOM ALL

Description: Specifies the degrees of freedom in the basis optimization.

Valid values:

ALL Set all parameters in the basis to be variable.
COEFFICIENTS Set all coefficients in the basis set to be variable.
EXPONENTS Set all exponents in the basis to be variable.

[Edit on GitHub]

GEOMETRIC_SEQUENCE

Type: logical
Default: F
Lone keyword: T
Usage: GEOMETRIC_SEQUENCE

Description: Exponents are assumed to be a geometric sequence. Only the minimal and maximal exponents of one set are optimized and the other exponents are obtained by geometric progression.

[Edit on GitHub]

MAX_FUN

Type: integer
Default: 4000
Usage: MAX_FUN 200

Description: Maximum number of function evaluations

[Edit on GitHub]

STEP_SIZE

Type: real
Default: 5.00000000E-002
Usage: STEP_SIZE 1.0E-1

Description: Initial step size for search algorithm (RHOBEG)

[Edit on GitHub]

USE_CONDITION_NUMBER

Type: logical
Default: F
Lone keyword: T
Usage: USE_CONDITION_NUMBER

Description: Determines whether condition number should be part of optimization or not

[Edit on GitHub]