PAO_DESCRIPTOR

Section can be repeated.

Settings of the PAO descriptor, which are atomic kind specific. [Edit on GitHub]

Keywords

• BETA

• SCREENING

• WEIGHT

Keyword descriptions

BETA: real = 1.00000000E+000

Mentions: ⭐PAO-ML

Exponent of the Gaussian potential term. [Edit on GitHub]

SCREENING: real = 2.00000000E-001

Mentions: ⭐PAO-ML

Exponent of the Gaussian screening. [Edit on GitHub]

WEIGHT: real = 1.00000000E+000

Weight of Gaussian potential term. [Edit on GitHub]