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The extended explicitly-correlated second-order approximate coupled-cluster singles and doubles ansatz suitable for response theory.
- Source :
- Journal of Chemical Physics; 5/14/2019, Vol. 150 Issue 18, p1-10, 10p, 1 Diagram, 5 Charts, 2 Graphs
- Publication Year :
- 2019
-
Abstract
- We report the extended explicitly correlated approximate coupled-cluster singles and doubles CC2(F12<superscript>*</superscript>)-XSP method suitable for response properties. Equations are derived using an automated approach and have subsequently been hand-coded into the computer program KOALA, in which for all two-electron integrals, density fitting is employed. Numerical results are presented for the lowest two vertical singlet excitation energies of a set of selected molecules. The results show that the CC2(F12<superscript>*</superscript>)-XSP method provides the correct basis-set limit with no bias to the ground state, and an excellent agreement with reference CC2 values using large basis sets is found. Using Dunning's aug-cc-pVTZ basis, the CC2(F12<superscript>*</superscript>)-XSP method yields excitation energies which are converged within 1 mE<subscript>h</subscript> to the basis-set limit for valence excitations. [ABSTRACT FROM AUTHOR]
- Subjects :
- REFERENCE values
COMPUTER software
KOALA
EQUATIONS
INTEGRALS
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 150
- Issue :
- 18
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 141685071
- Full Text :
- https://doi.org/10.1063/1.5094434