! EXAM 14. ! CI transition moments. Water, using RHF/STO-3G MOs. ! All orbitals are occupied, transition is 1-1A1 to 2-1A1. ! ! E(STATE 1)= -75.010111355, E(STATE 2)= -74.394581939 ! Dipole LENGTH is =0.392614 ! Dipole VELOCITY is =0.368205 ! $CONTRL SCFTYP=NONE CITYP=GUGA RUNTYP=TRANSITN UNITS=BOHR $END $SYSTEM TIMLIM=1 $END $BASIS GBASIS=STO NGAUSS=3 $END ! standard SD-CI calculation $DRT1 GROUP=C2V IEXCIT=2 NFZC=1 NDOC=4 NVAL=2 $END $TRANST NFZC=1 IROOTS(1)=2 $END $DATA WATER MOLECULE...STO-3G...TRANSITION MOMENT CNV 2 OXYGEN 8.0 0.0 0.0 0.0 HYDROGEN 1.0 0.0 1.428 -1.096 $END --- RHF ORBITALS --- GENERATED AT 09:24:04 18-FEB-88 WATER MOLECULE...STO-3G...TRANSITION MOMENT E(RHF)= -74.9620539825, E(NUC)= 9.2384802989, 8 ITERS $VEC1 1 1 9.94117078E-01 2.66680164E-02 0.00000000E+00 0.00000000E+00-4.37663441E-03 1 2-6.02779209E-03-6.02779209E-03 2 1-2.32646075E-01 8.31899807E-01 0.00000000E+00 0.00000000E+00-1.30711442E-01 2 2 1.59112113E-01 1.59112113E-01 3 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.05977383E-01 0.00000000E+00 3 2-4.44410026E-01 4.44410026E-01 4 1-1.03107214E-01 5.36888546E-01 0.00000000E+00 0.00000000E+00 7.79238006E-01 4 2-2.75438667E-01-2.75438667E-01 5 1 0.00000000E+00 0.00000000E+00-1.00000000E+00 0.00000000E+00 0.00000000E+00 5 2 0.00000000E+00 0.00000000E+00 6 1-1.33255319E-01 8.93987858E-01 0.00000000E+00 0.00000000E+00-7.40007314E-01 6 2-8.01069824E-01-8.01069824E-01 7 1 0.00000000E+00 0.00000000E+00 0.00000000E+00-9.94651519E-01 0.00000000E+00 7 2-8.42653177E-01 8.42653177E-01 $END