Dear all,

The DMol3 module in the Materials Studio program provides both a total charge condition in the system and a orbital property.

Here, I had a query.

Is the orbital output value that set charge option as -1 (the spin option was set as spin unrestricted and use formal spin) has any physical meaning?

I mean, is there any other process needed to accept the output value or is the value itself reflects the real system, so I could just accept the output without any post-process?

Thank you always.