Parameters

The following are the various parameters that can be tweeked on used demand

Charge

Formal charge is a concept in chemistry used to determine the distribution of electrons in a molecule or ion. It helps us understand the relative distribution of electrons within a molecule and can provide insight into the reactivity and stability of that molecule.

Example

Let’s consider the CO2 molecule. In its Lewis structure, each oxygen atom has a formal charge of zero, while the carbon atom has a formal charge of +2. This distribution of formal charges indicates that the carbon atom has lost electrons to the oxygen atoms, making it more positively charged.

Currenlty the user has the ability to input charge on the given molecule

Multiplicity

Spin multiplicity is a concept in quantum mechanics that describes the total number of possible spin states for a system of particles with intrinsic angular momentum, or “spin.” In simpler terms, it’s a measure of how many different ways the spins of individual particles within a system can combine to give the overall spin of the system.

It represents the total number of possible spin states for a system of particles. It’s calculated using the formula:

2s+1

where s is the total spin quantum number of the system. Currenlty, spin multiplicity is restricted to either singlet or triplet i.e. 1 or 3.’

Note

Please use Spin polarization as polarized for triplet state calculations.

Environment

Litesoph also provides user with the ability to do DFT calculations in either gas phase or solavation giving user more control over the system and surroundings.