Assignment without symmetry.

In some cases, an assigment between experimental and calculated energies solely based on state degeneracies is possible. You may then work without symmetry and save a considerable part of computing time since eigenvectors need not be calculated. The input syntax for experimental energies is nearly the same as with symmetry - you merely have to give term degeneracies instead of term symbols: in a calculation with SOC the total degeneracy, in a calculation without SOC a two-digit number whose first cypher specifies the spin multiplicity and whose second cypher specfies orbital degenaracy.

Hint: Doing the calculation without SOC will further reduce the consumption of CPU time distinctly due to blocking.

Restrictions: <NAMEX> may be maximal 10 characters long, and at most 10 <TERMEX> <ICTEX> pairs may be given.

Example 1:

EXP
4E(T2g)   18700   10   4E  1
4B2(T2g)  21500   10   4B2 1
a4T1g     27000    1   4E  2   4A2 1
2Eg-split   183 1000   2B1 1 - 2A1 2

The 4E(T2g) band has the experimental value 18700 , gets a weight of 10 and is identified with the first from the calculation. The second band, 4E(T2g), was determined experimentally at 21500 . The third band, , could not be resolved, hence it gets a smaller weight factor and is identified with the mean value of the second and the first being calculated. The splitting has been determined experimentally to a particularly exact degree and corresponds to the difference between the first and the first from the calculation.

Example 2:

EXP
4B2(T2g)  21000   10   41 2
b4T1g     40000    1   41 4   42 3
2Eg-split   183 1000   21 1 - 21 2

This corresponds to the preceding example, but for a calculation without symmetry which runs considerably faster. The term ist idendified with the second orbitally nondegenerate quartet and so on.