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


Keyword descriptions

FERMI_EXP: real = 2.63391000E+000

Usage: FERMI_EXP 2.63

Exponent in the fermi-like constraint function. [Edit on GitHub]

SCALE: real = 3.00000000E-001

Usage: SCALE 0.3

Defines the upper and lower boundaries as (1+scale)*exp and (1-scale)*exp. Fermi-like constraint function [Edit on GitHub]