Struct rest::basis_io::BasCell

source · [−]
pub struct BasCell {
    pub function_type: Option<String>,
    pub region: Option<String>,
    pub angular_momentum: Vec<i32>,
    pub exponents: Vec<f64>,
    pub coefficients: Vec<Vec<f64>>,
}
Expand description

#BasCell BasCell has the same organization structure of the basis set files from the basis set exchange (BSE) BasCell.function_type: “gto_spherical” or “gto” BasCell.region:
BasCell.angular_momentum: The angular momentums of the GTOs in this cell BasCell.exponents: The exponents BasCell.coefficients: The coefficients

Fields

function_type: Option<String>region: Option<String>angular_momentum: Vec<i32>exponents: Vec<f64>coefficients: Vec<Vec<f64>>

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