Modules

Fermi.Options

Module to manage options in Fermi.

Functions

Fermi.Options.set(option, value)     Set an <option> to a given <value>
Fermi.Options.get(option)            Return the current value of an <option>
Fermi.Options.reset()                Reset all options to default values
Fermi.Options.reset(option)          Reset a specific <option> to its default value
Fermi.Options.molecule(molstring)    Read in a String for the `molstring` option

Alternatively, at global scope, one can use the corresponding macros that create shortcuts for the commands above

Macros

@set <option> <value>   Set an <option> to a given <value>
@get <option>           Return the current value of an <option>
@reset                  Reset all options to default values
@reset <option>         Reset a specific <option> to its default value
@molecule               Read in a String for the `molstring` option
@lookup <string>        Search for keywords containing <string>

Fermi.PhysicalConstants

Module for storing physical constants and conversion factors used in computations.

Functions:

atomic_number   Given an element symbol, return the atomic number.

Fermi.Integrals

Module to compute and manage molecular integrals.

Fermi.HartreeFock

Module for running Hartree–Fock computations in Fermi.

Methods

> Fermi.HartreeFock.RHF
> Fermi.HartreeFock.UHF

Fermi.MøllerPlesset

Module for running Møller–Plesset perturbation theory computations.

Fermi.CoupledCluster

Module for running CoupledCluster computations in Fermi.