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  There is a word of caution required: If NUPDOWN is set in the INCAR file the initial moment for the charge density should be the same. Otherwise convergence can slow down. When starting from atomic charge density (ICHARG=2), VASP will try to do this automatically by setting MAGMOM to NUPDOWN/NIONS. The user can of course overwrite this default by specifying a different MAGMOM (which should still result in the correct total moment). If one starts from the wavefunctions, the initial moment will be always correct, because VASP will ``push'' the required number of electrons from the down to the up component. If starting from a chargedensity supplied in the CHGCAR file (ICHARG=1), the initial moment is usually incorrect!

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Spin unrestricted: When checked, indicates that the calculation will be performed using different orbitals for different spins. This is known as a 'spin-unrestricted' or 'spin-polarized' calculation. If unchecked, the calculation uses the same orbitals for alpha and beta spins. This is known as a 'spin-restricted' or 'non-spin-polarized' calculation. Default = unchecked.

Use formal spin as initial: When checked, indicates that the initial value for the number of unpaired electrons for each atom will be taken from the formal spin introduced for each atom. This starting value will be subsequently optimized during the calculation. Default = checked.

Note. This option is enabled only if the Spin unrestricted checkbox is checked.

Multiplicity: Select the multiplicity from the dropdown list to perform a calculation on a specific spin state. Available options are:
Auto
Singlet
Doublet
Triplet
Quartet
Quintet
Sextet
Septet
Octet
When Auto is selected, DMol3 will attempt to determine the ground spin state by performing a spin-unrestricted calculation.

Note. This option is enabled only if the Spin unrestricted checkbox is checked and the Use formal spin as initial checkbox is unchecked.

Note. There is one limitation to specifying the spin state: it is not possible to force DMol3 to perform an unrestricted singlet calculation. If you check the Spin unrestricted checkbox and set the Multiplicity to Singlet, the results will be the same as if you used the Auto setting.

Note. In the case of a periodic system, the multiplicity refers to the spin state of the electrons in a single unit cell.
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