The multiconfigurational spin tensor electron propagator method (MCSTEP): Comparison with extended Koopmans' theorem results |
| |
Authors: | Dodi Heryadi Danny L Yeager Joseph T Golab Jeffrey A Nichols |
| |
Institution: | (1) Chemistry Department, Texas A&M University, 77843-3255 College Station, TX, USA;(2) Amoco Chemical Company, Mail Code C-6, P.O. Box 3011, 60566-7011 Naperville, IL, USA;(3) Pacific Northwest Laboratory, Battelle Blvd., P.O. Box 999, 99352 Richland, WA, USA |
| |
Abstract: | Summary We applied the multiconfigurational spin tensor electron propagator method (MCSTEP) for determining the lowest few (in energy) vertical ionization potentials (IPs) of HF, H2O, NH3, CH4, N2, CO, HNC, HCN, C2H2, H2CO, and B2H6. We chose these molecules so that we could compare MCSTEP IPs with recently reported extended Koopmans' theorem (EKT) IPs on the same molecules. Using standard Dunning core-valence basis sets with relatively small complete active spaces, MCSTEP results are in very good to excellent agreement with experiment. These MCSTEP IPs are obtained using matrices no larger than 400 × 400. EKT matrices are even smaller; however, to obtain similar but generally slightly worse agreement with experiment, fairly large active spaces are required with EKT. |
| |
Keywords: | Ionization Propagators Ionization potential MCSTEP Green's functions |
本文献已被 SpringerLink 等数据库收录! |
|