Quantum

Quantum(parent)

Bases: Container

This section encompasses data pertaining to quantum mechanical descriptions.

cadence = Cadence.RUN

charge_net = Data[adt.DataFrame](store_kind=StoreKind.TABLE, uuid='6ff82a49-4666-4cbb-978a-409bfa6a511', description='Net charge')

The net charge of an atomic system is the overall charge determined by the balance between positively charged protons and negatively charged electrons.

electron_frozen_num = Data[adt.DataFrame](store_kind=StoreKind.TABLE, uuid='5b44b60c-8435-41c4-88d5-cb4a1883b75b', description='Total number of frozen electrons')

Specifies the total number of electrons considered as frozen in quantum chemical calculations.

Frozen electrons are those that are not included in the active space for electronic structure calculations. This approach is used to simplify the computational process by reducing the number of electrons that need to be actively considered, thereby focusing on those more likely to be involved in chemical reactions or significant bonding interactions.

label = 'quantum'

multiplicity = Data[adt.DataFrame](store_kind=StoreKind.TABLE, uuid='8e3eb55a-ed81-46d3-9f34-0ea00fa8c8e4', description='Spin multiplicity')

The degeneracy or the number of possible spin states associated with a particular electronic state of a molecule. The multiplicity is denoted by the symbol \(2S+1\), where \(S\) is the total electron spin angular momentum. Here, \(S\) can take non-negative half-integer values, such as 0, ½, 1, 3/2, and so on. The multiplicity is always an integer.