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McAlexander, Harley R., Mach, Taylor J., Crawford, T. Daniel (2012) Localized optimized orbitals, coupled cluster theory, and chiroptical response properties. Physical Chemistry Chemical Physics, 14 (21). 7830pp. doi:10.1039/c2cp23797k

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Reference TypeJournal (article/letter/editorial)
TitleLocalized optimized orbitals, coupled cluster theory, and chiroptical response properties
JournalPhysical Chemistry Chemical Physics
AuthorsMcAlexander, Harley R.Author
Mach, Taylor J.Author
Crawford, T. DanielAuthor
Year2012Volume14
Issue21
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/c2cp23797kSearch in ResearchGate
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Mindat Ref. ID4017154Long-form Identifiermindat:1:5:4017154:8
GUID0
Full ReferenceMcAlexander, Harley R., Mach, Taylor J., Crawford, T. Daniel (2012) Localized optimized orbitals, coupled cluster theory, and chiroptical response properties. Physical Chemistry Chemical Physics, 14 (21). 7830pp. doi:10.1039/c2cp23797k
Plain TextMcAlexander, Harley R., Mach, Taylor J., Crawford, T. Daniel (2012) Localized optimized orbitals, coupled cluster theory, and chiroptical response properties. Physical Chemistry Chemical Physics, 14 (21). 7830pp. doi:10.1039/c2cp23797k
In(2012) Physical Chemistry Chemical Physics Vol. 14 (21) Royal Society of Chemistry (RSC)

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Friedrich, Joachim, McAlexander, Harley R., Kumar, Ashutosh, Crawford, T. Daniel (2015) Incremental evaluation of coupled cluster dipole polarizabilities. Physical Chemistry Chemical Physics, 17 (22). 14284-14296 doi:10.1039/c4cp05076b
McAlexander, Harley R., Crawford, T. Daniel (2015) Simulation of circularly polarized luminescence spectra using coupled cluster theory. The Journal of Chemical Physics, 142 (15). 154101pp. doi:10.1063/1.4917521
Lindh, Grant D., Mach, Taylor J., Crawford, T. Daniel (2012) The optimized orbital coupled cluster doubles method and optical rotation. Chemical Physics, 401. 125-129 doi:10.1016/j.chemphys.2011.11.002
Howard, J. Coleman, Sowndarya S. V., Shree, Ansari, Imaad M., Mach, Taylor J., Baranowska-Łączkowska, Angelika, Crawford, T. Daniel (2018) Performance of Property-Optimized Basis Sets for Optical Rotation with Coupled Cluster Theory. The Journal of Physical Chemistry A, 122 (28). 5962-5969 doi:10.1021/acs.jpca.8b04183
Kumar, Ashutosh, Crawford, T. Daniel (2017) Frozen Virtual Natural Orbitals for Coupled-Cluster Linear-Response Theory. The Journal of Physical Chemistry A, 121 (3). 708-716 doi:10.1021/acs.jpca.6b11410
Madriaga, Jose P.; Kodrycka, Monika; Crawford, T. Daniel (2025) Pair Natural Orbitals for Coupled Cluster Quadratic Response Theory. The Journal of Physical Chemistry A, 129 (20). doi:10.1021/acs.jpca.5c01617
Mach, Taylor J., Crawford, T. Daniel (2011) Basis Set Dependence of Coupled Cluster Optical Rotation Computations. The Journal of Physical Chemistry A, 115 (35). 10045-10051 doi:10.1021/jp204533c
Russ, Nicholas J., Crawford, T. Daniel (2008) Local correlation domains for coupled cluster theory: optical rotation and magnetic-field perturbations. Physical Chemistry Chemical Physics, 10 (23). 3345pp. doi:10.1039/b804119a
Mach, Taylor J., King, Rollin A., Crawford, T. Daniel (2010) A Coupled Cluster Benchmark Study of the Electronic Spectrum of the Allyl Radical†. The Journal of Physical Chemistry A, 114 (33). 8852-8857 doi:10.1021/jp102292x
Krause, Christine, Werner, Hans-Joachim (2012) Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals. Physical Chemistry Chemical Physics, 14 (21). 7591pp. doi:10.1039/c2cp40231a
Russ, Nicholas J., Crawford, T. Daniel (2004) Local correlation in coupled cluster calculations of molecular response properties. Chemical Physics Letters, 400. 104-111 doi:10.1016/j.cplett.2004.10.083
 
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