Module population 

Population analysis: Mulliken, Löwdin, and Natural (NPA/NBO) partial charges.

Given MO coefficients C, overlap matrix S, and electron occupations, computes per-atom partial charges via multiple partitioning schemes.

Re-exports

pub use npa::compute_nbo;

pub use npa::compute_npa;

pub use npa::NaturalConfig;

pub use npa::NboBond;

pub use npa::NboLonePair;

pub use npa::NboResult;

pub use npa::NpaResult;

pub use population::compute_bond_orders;

pub use population::compute_population;

pub use population::lowdin_charges;

pub use population::mulliken_charges;

pub use population::BondOrderEntry;

pub use population::BondOrderResult;

pub use population::PopulationResult;

Modules

npa

Natural Population Analysis (NPA) and Natural Bond Orbital (NBO) analysis.

population

Mulliken and Löwdin population analysis.