This is a single-point calculation without optimization. By the aid of two geometric parameters, a trigonally distorted octahedron is defined: theta+ controls compression, phi torsion along the trigonal axis. In the CON block, chelate connectivity as well as phase coupling parameters are specified (see section 3.2.6). The line `3 D3 14' defines: 3 electrons, trigonal symmetry, printout of the first 14 states (resp. 7 Kramers doublets since it is a calculation with spin-orbit coupling on a system with odd electron number).
Cr(acac)3 Lit: Atanasov, Schoenherr, IC 29,4545 (1990), Fig. 4 3 D3 14 VAR * 10Dq = 18700 epis = 1000 epis' = 0 pic/2pis0 = 0.6 B = 500 C = 3400 zeta = 245 theta+ = 53.8 phi = 60.8 epis0 = epis / 2 + epis' / 2 epic = 2 * epis0 * pic/2pis0 episdiff = epis - epis' esig = 10Dq / 3 + 2 * epis0 / 3 + 2 * epic / 3 theta- = 180 - theta+ phi1 = phi / 2 phi2 = phi1 + 120 phi3 = phi1 + 240 phi4 = phi / -2 phi5 = phi4 + 120 phi6 = phi4 + 240 AOM esig epis0 epic esig epis0 epic esig epis0 epic esig epis0 epic esig epis0 epic esig epis0 epic TPP theta+ phi1 theta+ phi2 theta+ phi3 theta- phi4 theta- phi5 theta- phi6 CON 1 4 episdiff episdiff 2 5 episdiff episdiff 3 6 episdiff episdiff VEE 0 B C HSO zeta RUN