| Phys. Chem. Chem. Phys., 2000, 2
|
|
Additions and corrections
Excitation energies and transition moments by the multireference
averaged quadratic coupled cluster (MR-AQCC) method |
Péter G. Szalay, Thomas Müller and Hans Lischka
Phys. Chem. Chem. Phys., 2000, 2, 2067 (DOI:
10.1039/b000224k). Amendment published 18th April 2001
Recomputation of the energy of CH2 with DZP
basis at 170° (Table 1 in the paper) showed that the published data
obtained with the 2
2 CAS reference space are in
error. While the error for the ground state is minor, it is of
significance for the excited 2 1A1
state. Consequently, the reported deviations of excitation energy with
respect to full CI (Table 2 in the paper) are also wrong. The new results
are given in the table below. Note that the corrected deviations of the
excitation energies from full CI results are smaller than those given in
the paper. Therefore this error does not alter the conclusion of the paper
by any means.
All other numbers in the paper have been recalculated and no further
error has been discovered.
Acknowledgement
We thank Dr Robert Gdanitz for pointing out the error to us.
| Table Recalculated relative energies
of the 1 1A1 and
2 1A1 states of
the CH2 for the 170° geometry with 22
CAS reference space and the corresponding deviation of the excitation
energy from full CIa |
|
| Method |
Orbital |
Energy (Table 1) |
Excitation energy (Table 2) |
|
|
|
1 1A1 |
2 1A1 |
|
|
| MR-CISD |
Specific |
5.543 |
6.991 |
0.039 |
| MR-AQCC |
|
3.012 |
3.627 |
0.017 |
| MR-ACPF |
|
1.191 |
1.154 |
0.001 |
| |
| MR-CISD |
Averaged |
5.654 |
6.984 |
0.036 |
| MR-AQCC |
|
3.102 |
3.583 |
0.013 |
| MR-AQCC-LRT |
|
3.102 |
3.897 |
0.022 |
| MR-ACPF |
|
1.265 |
1.081 |
0.005 |
| MR-ACPF-LRT |
|
1.265 |
1.656 |
0.011 |
|
| a Energies are
given in mEh with respect to the
full CI energy, i.e., E–EFCI;
deviation of the excitation energy is given in eV. |
|
The Royal Society of Chemistry apologises for these errors and any
consequent inconvenience to authors and readers.
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