Header lines

 

At the beginning of input file, AOMX expects a block of comment lines, say:

OsCl5Br-
This is a first try of a parameter fit...

Then, a single line containing some global information must follow:

<NEL> [<GROUP> [<NEIG> [<VLOW>]]]

• NEL is the number of d-electrons, .
• GROUP is an effective symmetry group - more precisely: the rotational group of the holoedrized point group of the complex, see section B.2 on page ff and table 2. If you give one of O, D4, D3, D2 or C2 at this place, the program will perform a symmetry analysis and deliver term symbols in addition to term energies. Because this case necessitates the calculation of eigenvectors, computation time will increase remarkably (by a factor of about 5). If you do not want symmetry analysis in order to speed up the calculation, you may enter C1, regardless of the real symmetry (this is also the default).
• Through NEIG, you can fix the number of states to be printed out (default: all states).
• VLOW is relevant only if eigenvectors shall be printed and defines a lower boundary for the absolute value of components that will be printed out (default: 0.1).