Prefactors

This module contains common prefactors for converting between Gaussian units and other unit systems that can be used to set a unit system when initializing a calculator.

Many scientific calculators and computational tools, such as torchpme, are set to operate in Gaussian units by default, where the term \(1/(4 \pi \epsilon_0) = 1.0\), where \(\epsilon_0\) is the vacuum permittivity. When converting from Gaussian to SI units, it is necessary to multiply by \(e^2/(4 \pi \epsilon_0)\), where \(e\) is the elementary charge.

To perform conversions from SI units to other unit systems, you can multiply by the appropriate units of energy and divide by the appropriate units of length.

torchpme.prefactors.SI = 2.3070775523417355e-28

Conversion factor from Gaussian units to SI units

torchpme.prefactors.eV_A = 14.399645478425667

Conversion factor from Gaussian units to electron volts / Angstroms

torchpme.prefactors.kcalmol_A = 332.0637132991921

Conversion factor from Gaussian units to kilocalories per mole / Angstroms

torchpme.prefactors.kJmol = 1389.3545764438197

Conversion factor from Gaussian units to kilojoules per mole / Angstroms