***, EOM-CCSD, vector following procedure basis=avdz ! define basis set geometry={h;f,h,r} ! z-matrix r=0.92 Ang ! define distance hf;save,2100.2 ! do SCF calculation, save orbitals cis,-4.4,exfile=6000.2 ! do CIS calculation, save amplitudes ccsd;save,4000.2 ! do CCSD calculation, save amplitudes eom,-4.4,checkovlp=1,exfile=6000.2 ! do EOM-CCSD calculation, ! check overlap of singles with CIS vectors ! stored in record given in exfile eompar,inisingl=200,inidoubl=0 ! for first approximation take 200 single CSF ! of approximate hamiltonian ccsd;start,4000.2 ! do CCSD calculation, try to restart eom,2.4,follow=2,exfile=6000.2,checkovlp=1 ! do EOM-CCSD calculation for state closest ! to 2.4 CIS state, check overlap of singles ! with CIS vectors stored in exfile eompar,inisingl=200,inidoubl=0 eomprint,loce=1 ! print overlaps of sample and EOM vectors in ! each iteration