Table 2 Calculated Rydberg binding energy (in eV) of 3sD and 3sL states for MP2 optimized DMP-L+ and DMP-D+ structures using the EOM-CCSD and PZ-SIC methods.

From: Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction

Method

3sD

3sL

PZ-SIC

2.71

2.87

EOM-CCSD

2.65

2.72

Experiment

2.70 (0.03)

2.81 (0.04)

  1. EOM-CCSD, equation of motion coupled cluster method with single and double excitations; PZ-SIC, Perdew and Zunger self-interaction correction.
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