The effect of local approximations in the ground-state coupled cluster wave function on electron affinities of large molecules

摘要: A possibility to calculate electron affinities (EAs) by a software devised for excitations is exploited examine the accuracy of partly local EA-EOM-CCSD method. In proposed approach approximations are applied ground-state coupled cluster wave function, while EAs themselves obtained in full configurational space. The results numerical test 14 molecules show that already with standard settings method reproduces nonlocal average error 0.009 eV. Since EA-EOM step calculation requires less computational resources than computation CCSD ground state, hybrid can become valuable tool obtaining molecules, which too large canonical calculation, but still small enough be performed way.