The multilevel CC3 coupled cluster model
We present an efficient implementation of the closed shell multilevel coupled cluster method where coupled cluster singles and doubles (CCSD) is used for the inactive orbital space and CCSD with perturbative triples (CC3) is employed for the smaller active orbital space. Using Cholesky orbitals, the...
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| Published in | The Journal of chemical physics Vol. 145; no. 4; p. 044111 |
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| Main Authors | , |
| Format | Journal Article |
| Language | English |
| Published |
United States
28.07.2016
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| Online Access | Get more information |
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| Summary: | We present an efficient implementation of the closed shell multilevel coupled cluster method where coupled cluster singles and doubles (CCSD) is used for the inactive orbital space and CCSD with perturbative triples (CC3) is employed for the smaller active orbital space. Using Cholesky orbitals, the active space can be spatially localized and the computational cost is greatly reduced compared to full CC3 while retaining the accuracy of CC3 excitation energies. For the small organic molecules considered we achieve up to two orders of magnitude reduction in the computational requirements. |
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| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4959373 |