OP_DEFINE-SECTION title CH3I S0 surface end-title end-op_define-section PARAMETER-SECTION mh = 1823.5 # proton mass mc = 21882.0 # carbon mass mci = 19991.0 # carbon - iodine reduced mass end-parameter-section HAMILTONIAN-SECTION ------------------------------------------------------------------ modes | ri | th_i | phi | rh | th_h | el ------------------------------------------------------------------ 1.0/mci | KE | 1 | 1 | 1 | 1 | 1 1.0/mci | q^-2 | sin^-2 | KE | 1 | 1 | 1 1.0/3.0/mh | 1 | 1 | KE | q^-2 | MI:invsin2 | 1 0.5/mci | q^-2 | j^2 | 1 | 1 | 1 | 1 1.0/3.0/mh | 1 | j^2 | 1 | q^-2 | MI:invsin2 | 1 1.0/3.0/mh | 1 | 1 | 1 | q^-2 | MI:tm8 | 1 1.0/mc | 1 | 1 | 1 | q^-2 | MI:tm4 | 1 1.0/3.0/mh | 1 | 1 | 1 | KE | tm13 | 1 0.25/mc | 1 | 1 | 1 | MI:tm6 | MI:tm5 | 1 -1.0/mc | dq | cos | 1 | dq | q | 1 -1.0/mc | q^-1 | dth1 | 1 | q^-1 | MI:tm7 | 1 1.0/mc | q^-1 | dth1 | 1 | dq | q | 1 1.0/mc | dq | cos | 1 | q^-1 | MI:tm7 | 1 1.0 | 1 | 1 | 1 | MI:rg0 | 1 | S1&1 1.0 | 1 | 1 | 1 | MI:rg1 | MI:g1 | S1&1 1.0 | 1 | 1 | 1 | MI:rg2 | MI:g3 | S1&1 1.0 | MI:vri | 1 | 1 | 1 | 1 | S1&1 1.0 | MI:cri | 1 | 1 | 1 | MI:ca | S1&1 1.0 | MI:wri | 1 | 1 | 1 | MI:va | S1&1 1.0 | 1 | vt | 1 | 1 | 1 | S1&1 ------------------------------------------------------------------- end-hamiltonian-section labels-section vt = MI:vt [mci,mh] tm13 = MI:tm13 [mc,mh] end-labels-section end-operator