Quantitative estimation of uncertainties from wavefunction diagnostics
Author:
Publisher
Springer Science and Business Media LLC
Subject
Physical and Theoretical Chemistry
Link
http://link.springer.com/content/pdf/10.1007/s00214-014-1544-z.pdf
Reference69 articles.
1. Raghavachari K, Trucks GW, Pople JA, Head-Gordon M (1989) A 5th-order perturbation comparison of electron correlation theories. Chem Phys Lett 157(6):479–483. doi: 10.1016/s0009-2614(89)87395-6
2. Watts JD, Bartlett RJ (1993) Triple excitations in coupled-cluster theory: energies and analytical derivatives. Int J Quantum Chem 48(Supplement 27):51–66. doi: 10.1002/qua.560480809
3. Dunning TH Jr (2000) A road map for the calculation of molecular binding energies. J Phys Chem A 104(40):9062–9080. doi: 10.1021/jp001507z
4. Peterson KA, Feller D, Dixon DA (2012) Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges. Theor Chem Acc 131(1):1–20. doi: 10.1007/s00214-011-1079-5
5. Feller D, Peterson KA, Dixon DA (2012) Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies. Mol Phys 110(19–20):2381–2399. doi: 10.1080/00268976.2012.684897
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