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Items: 1 to 20 of 237

1.

Benchmarks for 0-0 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas-phase data.

Winter NO, Graf NK, Leutwyler S, Hättig C.

Phys Chem Chem Phys. 2013 May 14;15(18):6623-30. doi: 10.1039/c2cp42694c.

PMID:
23111753
2.

0-0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds.

Jacquemin D, Duchemin I, Blase X.

J Chem Theory Comput. 2015 Nov 10;11(11):5340-59. doi: 10.1021/acs.jctc.5b00619. Epub 2015 Oct 9.

3.

Vibrational frequency scaling factors for correlation consistent basis sets and the methods CC2 and MP2 and their spin-scaled SCS and SOS variants.

Friese DH, Törk L, Hättig C.

J Chem Phys. 2014 Nov 21;141(19):194106. doi: 10.1063/1.4901725.

PMID:
25416873
4.

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3.

Schreiber M, Silva-Junior MR, Sauer SP, Thiel W.

J Chem Phys. 2008 Apr 7;128(13):134110. doi: 10.1063/1.2889385.

PMID:
18397056
5.

Assessing Excited State Methods by Adiabatic Excitation Energies.

Send R, Kühn M, Furche F.

J Chem Theory Comput. 2011 Aug 9;7(8):2376-86. doi: 10.1021/ct200272b. Epub 2011 Jul 19.

PMID:
26606613
6.

Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states.

Hellweg A, Grün SA, Hättig C.

Phys Chem Chem Phys. 2008 Jul 28;10(28):4119-27. doi: 10.1039/b803727b. Epub 2008 Jun 5.

PMID:
18612515
7.

Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost.

Schwabe T, Grimme S.

Acc Chem Res. 2008 Apr;41(4):569-79. doi: 10.1021/ar700208h. Epub 2008 Mar 7.

PMID:
18324790
8.

Coupled-cluster studies of the electronic excitation spectra of silanes.

Lehtonen O, Sundholm D.

J Chem Phys. 2006 Oct 14;125(14):144314.

PMID:
17042597
9.

Benchmarking the Approximate Second-Order Coupled-Cluster Method on Biochromophores.

Send R, Kaila VR, Sundholm D.

J Chem Theory Comput. 2011 Aug 9;7(8):2473-84. doi: 10.1021/ct200215d. Epub 2011 Jul 25.

PMID:
26606621
10.

Benchmarks of electronically excited states: basis set effects on CASPT2 results.

Silva-Junior MR, Schreiber M, Sauer SP, Thiel W.

J Chem Phys. 2010 Nov 7;133(17):174318. doi: 10.1063/1.3499598.

PMID:
21054043
11.

How method-dependent are calculated differences between vertical, adiabatic, and 0-0 excitation energies?

Fang C, Oruganti B, Durbeej B.

J Phys Chem A. 2014 Jun 12;118(23):4157-71. doi: 10.1021/jp501974p. Epub 2014 Jun 3.

12.
13.

Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.

Khvostichenko D, Choi A, Boulatov R.

J Phys Chem A. 2008 Apr 24;112(16):3700-11. doi: 10.1021/jp076979t. Epub 2008 Mar 19.

PMID:
18348545
14.

Calculations on noncovalent interactions and databases of benchmark interaction energies.

Hobza P.

Acc Chem Res. 2012 Apr 17;45(4):663-72. doi: 10.1021/ar200255p. Epub 2012 Jan 6. Review.

PMID:
22225511
15.

Scaled opposite-spin CC2 for ground and excited states with fourth order scaling computational costs.

Winter NO, Hättig C.

J Chem Phys. 2011 May 14;134(18):184101. doi: 10.1063/1.3584177.

PMID:
21568491
16.

New SCS- and SOS-MP2 Coefficients Fitted to Semi-Coulombic Systems.

Rigby J, Izgorodina EI.

J Chem Theory Comput. 2014 Aug 12;10(8):3111-22. doi: 10.1021/ct500309x. Epub 2014 Jun 24.

PMID:
26588282
17.

Coupled-cluster calculations of the lowest 0-0 bands of the electronic excitation spectrum of naphthalene.

Fliegl H, Sundholm D.

Phys Chem Chem Phys. 2014 Jun 7;16(21):9859-65. doi: 10.1039/c3cp54421d. Epub 2014 Jan 9.

PMID:
24406689
18.

Benchmark studies on the building blocks of DNA. 1. Superiority of coupled cluster methods in describing the excited states of nucleobases in the Franck-Condon region.

Szalay PG, Watson T, Perera A, Lotrich VF, Bartlett RJ.

J Phys Chem A. 2012 Jun 28;116(25):6702-10. doi: 10.1021/jp300977a. Epub 2012 Jun 6.

PMID:
22587574
19.

Ab initio and density functional theory reinvestigation of gas-phase sulfuric acid monohydrate and ammonium hydrogen sulfate.

Kurtén T, Sundberg MR, Vehkamäki H, Noppel M, Blomqvist J, Kulmala M.

J Phys Chem A. 2006 Jun 8;110(22):7178-88.

PMID:
16737269
20.

Benchmark quantum-chemical calculations on a complete set of rotameric families of the DNA sugar-phosphate backbone and their comparison with modern density functional theory.

Mládek A, Krepl M, Svozil D, Cech P, Otyepka M, Banáš P, Zgarbová M, Jurečka P, Sponer J.

Phys Chem Chem Phys. 2013 May 21;15(19):7295-310. doi: 10.1039/c3cp44383c.

PMID:
23575975

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