CTL  Control options (line)

In a line of the form

CTL <OPTION1> [<OPTION2> ...]

you may give print options or optimization options.

Print options induce the AOMX program to print additional information.

Normally, AOMX gives out the result of a calculation as follows:

• In a run without symmetry: eigenvalues and multiplicities.
• In a run with symmetry: terms, orbital occupations and characters.
• In case of given experimental data: calculated vs. experimental data, no printing of additional terms.

This standard presentation of results can be extended through the print options PGRD, PTRM, PEIG and PVEC:

• PGRD  Print the ground state energy.
• PTRM  Print terms. Forces printout of term symbols, energies and orbital occupations for all states in a run with experimental data and symmetry.
• PEIG  Print eigenvalues and multiplicities. Forces printout of energies and multiplicities for all states in a run with experimental data without symmetry.
• PVEC  Print eigenvectors. Beyond that, orbital occupations that eventually should be given out, will be printed seperately for and spins.

Matrix elements of operators can be obtained by the following print options:

• PLFM  Print the ligand field matrix.
• PEII  Print electron interaction integrals.
• PHSO  Print the spin-orbit matrix.
• PHMG  Print the magnetic field matrix.

The options PPAR and PSTD are provided for debugging purposes:

• PPAR  Printout of internal parameters. The program always transforms the input parameters to the internal parameters SIG(), PIS(), PIC(), X(), Y(), Z(), R(), THE(), PHI(), PSI(), A, B, C, TAU(), ZET etc. Their printout should be induced only in case of suspicion of errors in the definition or usage of variables.
• PSTD  Do not reduce printout during optimization. In an optimization run, printout is normally reduced to a minimum, print options are ignored. If PSTD is set, printout will occur to the same extent as in a normal run, print options are recognized. Attention: Since an optimization run often requires hundreds of calculations, the size of output may increase enormously.

The sole optimization option is

• MAXIT <N>

Hereby, breaking off of the optimization will be forced after N iterations (default: 30).