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 |Φi> with operator |Operatorj, i.e.:
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