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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 116, 2018 - Issue 11: 17th European Seminar on Computational Methods in Quantum Chemistry (ESCMQC2017)
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ESCMQC2017

Improving the distinguishable cluster results: spin-component scaling

Daniel KatsInstitut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, GermanyCorrespondence[email protected] [email protected]
ORCID Iconhttp://orcid.org/0000-0002-7274-0601View further author information
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Pages 1435-1442 | Received 06 Nov 2017, Accepted 04 Dec 2017, Published online: 22 Dec 2017
 
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ABSTRACT

The spin-component scaling is employed in the energy evaluation to improve the distinguishable cluster approach. SCS-DCSD reaction energies reproduce reference values with a root-mean-squared deviation well below 1 kcal/mol, the interaction energies are three to five times more accurate than DCSD, and molecular systems with a large amount of static electron correlation are still described reasonably well. SCS-DCSD represents a pragmatic approach to achieve chemical accuracy with a simple method without triples, which can also be applied to multi-configurational molecular systems.

Disclosure statement

No potential conflict of interest was reported by the author.

Additional information

Funding

Financial support from ERC [grant number ASES 320723] is acknowledged.

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