memory,5,m gprint,orbital=5 geometry={ c1 be,c1,r/2 c2,be,r/2,c1,180 } r=1.2 Ang basis={ default,c=avdz s,be,1.e-10 } dummy,be {hf save,3100.2 } nrlumo=3.1 nrdif=4.1 {matrop load,orbi,ORB,3100.2 load,densi,DENS,3100.2 load,overl,S trace,nel,densi,overl ! check how many electrons do we have addvec,delorb1,nrlumo,orbi,nrlumo,1.0 ! matrix with only one column filled (nrlumo filled with orbital nrlumo) add,orbinew,1,orbi,-1,delorb1 ! remove this orbital from C_AO matrix addvec,delorb2,nrdif,orbi,nrdif,1.0 ! matrix with only one column filled (nrdif filled with orbital nrdif) add,orbinew,1,orbinew,-1,delorb2 ! remove also this orbital from C_AO matrix print,orbinew ! should have C_AO with two zero columns now addvec,continuum,nrlumo,orbi,nrdif,1.0 ! addvec,continuum,nrdif,orbi,nrlumo,1.0 ! in these two lines form two missing columns with vector order exchanged print,continuum add,orbinew,1,orbinew,1,continuum print,orbinew oprd,dd,orbinew,nrlumo,nrlumo,2 add,densi,1,dd,1,densi save,densi,3110.2,DENS save,orbinew,3110.2,ORBITALS } charge=-2 dummy,be {hf;occ,3,1,2,0,1,0,0,0 ! increase by 1 the number of occupied orbitals of symmetry 1 start,3110.2 maxit,0 ! just read orbitals from 3110.2 } ccsd,check=0 ! check=0 prevents from complaining that strange orbitals are used eom,-3.1,-2.2,-2.3,-1.4,-2.5,-2.6,-2.7,-1.8 ! look for "excitations" from 3.1