***,I gprint,orbitals,civector,basis; gthresh,energy=1.d-8,coeff=1.d-8; geometry={I}; basis={ ! ! Iodine-ECP (Dirac-Fock) with SO-coupling ! ecp,I,46,4,3; 1; 2, 1.00000000, 0.00000000; ! lokal term = 0 2; 2, 3.50642001, 83.09814545; 2, 1.74736492, 5.06370919; ! s-terme 4; 2, 2.99860773, 1/3* 81.88444526; 2, 3.01690894, 2/3* 83.41280402; ! p-terms with weights 2, 1.59415934, 1/3* 2.32392477; 2, 1.19802939, 2/3* 2.72079843; 4; 2, 1.03813792, 2/5* 6.40131754; 2, 1.01158599, 3/5* 6.21328827; ! d-terms with weights 2, 2.04193864, 2/5* 19.11604172; 2, 1.99631017, 3/5* 19.08465909; 4; 2, 2.64971585,-3/7* 24.79106489; 2, 2.75335574,-4/7* 24.98147319; ! f-terms with weights 2, 0.49970082,-3/7* 0.27936581; 2, 0.79638982,-4/7* 0.70184261; 4; 2, 2.99860773,-2/3* 81.88444526; 2, 3.01690894, 2/3* 83.41280402; ! ECP-SO for p-terms 2, 1.59415934,-2/3* 2.32392477; 2, 1.19802939, 2/3* 2.72079843; 4; 2, 1.03813792,-2/5* 6.40131754; 2, 1.01158599, 2/5* 6.21328827; ! ECP-SO for d-terms 2, 2.04193864,-2/5* 19.11604172; 2, 1.99631017, 2/5* 19.08465909; 4; 2, 2.64971585, 2/7* 24.79106489; 2, 2.75335574,-2/7* 24.98147319; ! ECP-SO for f-terms 2, 0.49970082, 2/7* 0.27936581; 2, 0.79638982,-2/7* 0.70184261; ! ! Iodine-basis ! s,I,0.2027624,0.4080619,0.8212297,1.6527350,3.3261500; c,1.5,-0.4782372,-0.5811680,0.2617769,0.4444120,-0.1596560; s,I,0.05,0.1007509; p,I,0.2027624,0.4080619,0.8212297,1.6527350,3.3261500; c,1.5,0.4251859,0.2995618,0.0303167,-0.2064228,0.0450858; p,I,0.05,0.1007509,0.01; ! diffuse p-Funktion wegen evt. neg. Part.Ldg d,I,0.2,0.4; f,I,0.3; } {hf;occ,1,1,1,,1;wf,7,5,1} !scf for 2Pz {multi;occ,1,1,1,,1; !casscf with minmal active space wf,7,2,1;wf,7,3,1;wf,7,5,1} !average 2P states {ci;wf,7,2,1;noexc;save,5000.2} !save casscf vector for 2Px state {ci;wf,7,3,1;noexc;save,5100.2} !save casscf vector for 2Py state {ci;wf,7,5,1;noexc;save,5200.2} !save casscf vector for 2Pz state {ci;wf,7,2,1;save,6000.2} !mrci for 2Px state {ci;wf,7,3,1;save,6100.2} !mrci for 2Py state {ci;wf,7,5,1;save,6200.2} !mrci for 2Pz state {multi;occ,1,2,2,,2 !casscf with larger active space wf,7,2,1;wf,7,3,1;wf,7,5,1} !average 2P states {ci;wf,7,2,1;noexc;save,5010.2} {ci;wf,7,3,1;noexc;save,5110.2} {ci;wf,7,5,1;noexc;save,5210.2} {ci;wf,7,2,1;save,6010.2} {ci;wf,7,3,1;save,6110.2} {ci;wf,7,5,1;save,6210.2} text,casscf, occ,1,1,1,,1 {ci;hlsmat,ecp,5000.2,5100.2,5200.2} !do spin-orbit calculations text,casscf, occ,1,2,2,,2 {ci;hlsmat,ecp,5010.2,5110.2,5210.2} text,mrci, occ,1,1,1,,1 {ci;hlsmat,ecp,6000.2,6100.2,6200.2} text,mrci, occ,1,2,2,,2 {ci;hlsmat,ecp,6010.2,6110.2,6210.2}