Integral direct calculation of CC2 excitation energies: singlet excited states of benzene
The calculation of excitation energies has been implemented in the CC2 model using an atomic integral direct algorithn where integrals are generated in distributions with one atomic index fixed and three indices free. The calculations are dominated by the recalculation of atomic integrals. Singlet e...
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| Published in | Chemical physics letters Vol. 263; no. 3; pp. 530 - 539 |
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| Main Authors | , , , |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier B.V
13.12.1996
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| Online Access | Get full text |
| ISSN | 0009-2614 1873-4448 |
| DOI | 10.1016/S0009-2614(96)01245-6 |
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| Abstract | The calculation of excitation energies has been implemented in the CC2 model using an atomic integral direct algorithn where integrals are generated in distributions with one atomic index fixed and three indices free. The calculations are dominated by the recalculation of atomic integrals. Singlet excitation energies have been calculated for benzene and a basis set analysis has been carried out with basis sets containing up to 432 basis functions. The CC2 excitation energies have been compared with other theoretical and experimental results. Basis set effects of the order of 0.2 eV are found in benzene going from augmented double-zeta basis sets to augmented triple-zeta quality. The differences between the CC2 results and results obtained by the CASPT2 method are of the same order of magnitude as the basis set errors except for the 2
1E
2g state. For this state, large discrepancies are found between the results obtained by coupled cluster methods and CASPT2. |
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| AbstractList | The calculation of excitation energies has been implemented in the CC2 model using an atomic integral direct algorithn where integrals are generated in distributions with one atomic index fixed and three indices free. The calculations are dominated by the recalculation of atomic integrals. Singlet excitation energies have been calculated for benzene and a basis set analysis has been carried out with basis sets containing up to 432 basis functions. The CC2 excitation energies have been compared with other theoretical and experimental results. Basis set effects of the order of 0.2 eV are found in benzene going from augmented double-zeta basis sets to augmented triple-zeta quality. The differences between the CC2 results and results obtained by the CASPT2 method are of the same order of magnitude as the basis set errors except for the 2
1E
2g state. For this state, large discrepancies are found between the results obtained by coupled cluster methods and CASPT2. |
| Author | Jørgensen, Poul Christiansen, Ove Koch, Henrik Helgaker, Trygve |
| Author_xml | – sequence: 1 givenname: Ove surname: Christiansen fullname: Christiansen, Ove organization: Department of Chemistry, University of Aarhus, DK-8000 Aarhus C, Denmark – sequence: 2 givenname: Henrik surname: Koch fullname: Koch, Henrik organization: Department of Chemistry, University of Aarhus, DK-8000 Aarhus C, Denmark – sequence: 3 givenname: Poul surname: Jørgensen fullname: Jørgensen, Poul organization: Department of Chemistry, University of Aarhus, DK-8000 Aarhus C, Denmark – sequence: 4 givenname: Trygve surname: Helgaker fullname: Helgaker, Trygve organization: Department of Chemistry, University of Oslo, P. O. Box 1033 Blindern, N-0315 Oslo, Norway |
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| Cites_doi | 10.1063/1.447591 10.1063/1.466124 10.1063/1.469601 10.1016/S0009-2614(89)87395-6 10.1016/0009-2614(94)00070-0 10.1088/0953-4075/22/14/007 10.1021/j100377a012 10.1063/1.471227 10.1063/1.470315 10.1063/1.447214 10.1016/0009-2614(94)01434-W 10.1007/BF01113865 10.1063/1.462209 10.1063/1.440119 10.1016/0009-2614(94)01487-G 10.1063/1.439465 10.1016/0009-2614(95)00841-Q 10.1016/0009-2614(95)00914-P 10.1063/1.466123 10.1016/0009-2614(92)85419-B 10.1063/1.464129 |
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