***, PES for several lowest states of hydrogen fluoride
basis=avdz                                       ! define basis set
geometry={h;f,h,r}                               ! z-matrix
r=0.8 Ang                                        ! start from this distance
do n=1,100                                       ! loop over distances
rr(n)=r                                          ! save distance for table
hf                                               ! do SCF calculation
ccsd                                             ! do CCSD calculation, try to restart
start,4000.2,save,4000.2                         ! and save final T amplitudes
eom,-2.1,-1.2,-1.4,start=6000.2,save=6000.2      ! do EOM-CCSD calculation, try to restart
                                                 ! and save final excited states' amplitudes



ebase(n)=energy(1)                               ! save ground state energy for this geometry
e2(n)=energy(2)-energy(1)                        ! save excitation energies for this geometry
e3(n)=energy(3)-energy(1)
e4(n)=energy(4)-energy(1)
r=r+0.01                                         ! increment distance
enddo                                            ! end of do loop
table,rr,ebase,e2,e3,e4                          ! make table with results
digits,2,8,5,5,5,5,5,5,5,5                       ! modify number of digits
head,R(Ang),EGRST,E_EXC(2.1),E_EXC(1.2),E_EXC(1.4)! modify headers of table
! title of table
title,EOM-CCSD excitation energies for hydrogen fluoride (in hartree), basis $basis
save,hf_eom_ccsd.tab                             ! save table in file