Note

This website is presently under development. The primary website for MOPAC is still http://openmopac.net until the majority of its contents have been migrated here.

CHARST

Print details of the working of CHARST.  CHARST calculates the symmetry characters of the state functions, that is:

c = <Φ|Operator|Φ>

where Φ is a state function, that is, a linear combination of microstates, Ψ.  Each microstate is an antisymmetrized product of molecular orbitals, and each M.O. is a linear combination of atomic orbitals, which, in turn, are represented by Slater orbitals.  Only information on the first state is printed; the quantities printed are:

Symmetry operation in CHARST: the 3x3 Euler rotation matrix representing the operation.  This is a rotation, mirror plane, or a product of the two.

Transform of M.O.s: The result of the operation on the M.O.s  The effect of the operation is to convert each M.O. of the active space into a linear combination of the M.O.s of the active space.

State Transform for State i under Operation j:  As the name suggests, this is the result of operating on state |Φ_i> with operator |Operator_j, i.e.:

|Operator_j|Φi>

The state is then converted into a linear combination of states.

For CHARST to work DEBUG must also be present.  Adding SYMOIR will give the characters of the operations for all states.

See States for more information