THE MULTICONFIGURATIONAL SPIN TENSOR ELECTRON PROPAGATOR METHOD (MCSTEP) - COMPARISON WITH EXTENDED KOOPMANS THEOREM RESULTS Academic Article

abstract

• 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. 1995 Springer-Verlag.

authors

• Yeager, Danny

published proceedings

• THEORETICA CHIMICA ACTA

author list (cited authors)

• HERYADI, D., YEAGER, D. L., GOLAB, J. T., & NICHOLS, J. A.

citation count

• 19

complete list of authors

• HERYADI, D||YEAGER, DL||GOLAB, JT||NICHOLS, JA

publication date

• March 1995

publisher

• Springer Nature  Publisher

published in

• Theoretica chimica acta  Journal

keywords

• Greens Functions
• Ionization
• Ionization Potential
• Mcstep
• Propagators

Digital Object Identifier (DOI)

• 10.1007/BF01113536

start page

• 273

end page

• 290

volume

• 90

issue

• 5-6

URL

• http%3A%2F%2Fdx.doi.org%2F10.1007%2Fbf01113536