ISSN:
0040-5744
Keywords:
Key words: Ionization
;
Propagators
;
Ionization potential
;
MCSTEP
;
Green’s functions
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140050072
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