CONSTRAIN_EXPONENTS

specifies constraints for the exponents of the lri auxiliary basis sets in the optimization. [Edit on GitHub]

Keywords

• FERMI_EXP

• SCALE

Keyword descriptions

FERMI_EXP

Type: real
Default: 2.63391000E+000
Usage: FERMI_EXP 2.63

Description: Exponent in the fermi-like constraint function.

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SCALE

Type: real
Default: 3.00000000E-001
Usage: SCALE 0.3

Description: Defines the upper and lower boundaries as (1+scale)*exp and (1-scale)*exp. Fermi-like constraint function

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