!   EXAM45.
!   triples-corrected excited state energies by coupled cluster EOM,
!   from a closed shell ground state.
!   Molecule is CH2, with 43 AOs and 41 MOs in aug-cc-pVDZ basis.
!
!   a priori, we know that methylene has two valence excited singlet
!   states, 1-B-1 and a second 1-A-1, with the latter being a double
!   excitation from the lowest singlet 1-A-1.
!
!   reference 1-A-1: FINAL ENERGY= -38.8841290160, in 11 iters
!   reference 1-A-1:    MBPT(2) E= -38.9999600236
!   reference 1-A-1:  CCSD ENERGY= -39.0279559403, in 16 iters, T1=0.00998093
!   reference 1-A-1 lambda equation requires 7 iterations.
!   EOM-CCSD level results are
!   1-A-1: EOM-CCSD= -38.80419384, 15 iters, R2=0.7535(4**2 -> 5**2)
!   1-B-1: EOM-CCSD= -38.96328855,  7 iters, R1=0.6169(4**2 -> 4**1,5**1)
!   excited state lambda equations take 10, 7, 6 iterations.
!   the bright state, 1-1A1 to 1B1 at 1.76 eV has EOM-CCSD transition info
!    RIGHT  TRANSITION MOM.    0.28097065     0.00000000     0.00000000
!    LEFT   TRANSITION MOM.    0.30086244     0.00000000     0.00000000
!    DIPOLE       STRENGTH     0.08453352     0.00000000     0.00000000
!    OSCILLATOR   STRENGTH     0.00364437     0.00000000     0.00000000
!   triples corrected energies are
!    g.s.: GROUND STATE CR-CC(2,3),D  TOTAL E=      -39.0318193002
!   1-B-1: CR-EOMCC(2,3) OR CR-EOMCCSD(T)_L E=      -38.9658047536
!   1-A-1: CR-EOMCC(2,3) OR CR-EOMCCSD(T)_L E=      -38.8539785232
!   with column D just below being the best overal results,
!      SUMMARY OF CR-EOMCC(2,3) RESULTS FOR ALL STATES
!      EXCITATION ENERGIES IN EV, 1 H = 27.211396 EV
!   STATE  EOMCCSD   (2,3),D    (2,3),A    (2,3),B    (2,3),C
!     B1    1.760      1.796      1.789      1.788      1.796
!     A1    6.089      4.839      5.134      5.192      4.834
!   The EOM-CCSD level dipole moment for 2-1A1 is 0.353331 Debye.
!
 $contrl scftyp=rhf cctyp=cr-eoml runtyp=energy ispher=1 $end
 $system mwords=1 $end
 $basis  gbasis=accd $end
 $guess  guess=huckel $end
 $ccinp  ccprp=.true. $end
 $eominp nstate(1)=1,0,1,0 iroot(1)=1,1 ccprpe=.true.
         minit=1 noact=3 nuact=5 moact(1)=2,3,4, 8,9,10,11,12 $end
 $data
methyelene...aug-cc-pVDZ basis...excited states...1-1A1 state's MP2 geometry
Cnv 2

CARBON      6.0   0.0   0.0            0.0054633173
HYDROGEN    1.0   0.0  -0.8669990485  -0.7027316586
 $end

Link to the log file of this example.
exam45 Log File


created on 6/20/2013