In this example, the AOM parameters and the Racah parameter B are fitted to experimental data. The parameters Dq, Ds, Dt are not relevant for the calculation, but they are printed out together with the others since Dubicki and Day had applied this parametrization. Only quartets are calculated (BAS 4). CTL TERM has been set in order that all quartet states are printed out, not only those specified in EXP.
************************************** tr-Cr(en)2Cl2+ * Lit: Dubicki, Day, IC 9, 2043 (1971) * ************************************** 3 D4 VAR OPT esig(N) = 7000 esig(Cl) = 5000 epi(Cl) = 1000 B = 600 * C = 5 * B Dq = 3 * esig(N) / 10 Ds = -2 / 7 * esig(N) + 2 / 7 * esig(Cl) + 2 / 7 * epi(Cl) Dt = -6 / 35 * esig(N) + 6 / 35 * esig(Cl) - 8 / 35 * epi(Cl) TPP 90 0 90 90 90 180 90 -90 0 0 180 0 AOM esig(N) 0 0 esig(N) 0 0 esig(N) 0 0 esig(N) 0 0 esig(Cl) epi(Cl) epi(Cl) esig(Cl) epi(Cl) epi(Cl) VEE 0 B C EXP 4Eg(T2g) 17700 1 4E 1 4B2g(T2g) 22800 1 4B2 1 4A2g(aT1g) 25400 1 4A2 1 4Eg(aT1g) 26000 1 4E 2 BAS 4 CTL PTRM RUN