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Black, Ellena K. G., Gilbert, Andrew T. B., McKenzie, Simon C., Gill, Peter M. W. (2023) Avoiding Negligible Shell Pairs and Quartets in Electronic Structure Calculations. The Journal of Physical Chemistry A, 127 (3) 842-850 doi:10.1021/acs.jpca.2c08408

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Reference TypeJournal (article/letter/editorial)
TitleAvoiding Negligible Shell Pairs and Quartets in Electronic Structure Calculations
JournalThe Journal of Physical Chemistry A
AuthorsBlack, Ellena K. G.Author
Gilbert, Andrew T. B.Author
McKenzie, Simon C.Author
Gill, Peter M. W.Author
Year2023 (January 26)Volume127
Issue3
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpca.2c08408Search in ResearchGate
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Mindat Ref. ID15677955Long-form Identifiermindat:1:5:15677955:7
GUID0
Full ReferenceBlack, Ellena K. G., Gilbert, Andrew T. B., McKenzie, Simon C., Gill, Peter M. W. (2023) Avoiding Negligible Shell Pairs and Quartets in Electronic Structure Calculations. The Journal of Physical Chemistry A, 127 (3) 842-850 doi:10.1021/acs.jpca.2c08408
Plain TextBlack, Ellena K. G., Gilbert, Andrew T. B., McKenzie, Simon C., Gill, Peter M. W. (2023) Avoiding Negligible Shell Pairs and Quartets in Electronic Structure Calculations. The Journal of Physical Chemistry A, 127 (3) 842-850 doi:10.1021/acs.jpca.2c08408
In(2023, January) The Journal of Physical Chemistry A Vol. 127 (3) American Chemical Society (ACS)

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Black, Ellena K. G., Gill, Peter M. W. (2023) Economical Models for Electron Densities. The Journal of Physical Chemistry A, 127 (44) 9346-9356 doi:10.1021/acs.jpca.3c04363
McKenzie, Simon C., Epifanovsky, Evgeny, Barca, Giuseppe M. J., Gilbert, Andrew T. B., Gill, Peter M. W. (2018) Efficient Method for Calculating Effective Core Potential Integrals. The Journal of Physical Chemistry A, 122 (11). 3066-3075 doi:10.1021/acs.jpca.7b12679
Gilbert, Andrew T. B., Besley, Nicholas A., Gill, Peter M. W. (2008) Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)†. The Journal of Physical Chemistry A, 112 (50). 13164-13171 doi:10.1021/jp801738f
Lehtola, Susi (2023) Atomic Electronic Structure Calculations with Hermite Interpolating Polynomials. The Journal of Physical Chemistry A, 127 (18) 4180-4193 doi:10.1021/acs.jpca.3c00729
Besley, Nicholas A., Gilbert, Andrew T. B., Gill, Peter M. W. (2009) Self-consistent-field calculations of core excited states. The Journal of Chemical Physics, 130 (12). 124308pp. doi:10.1063/1.3092928
Deng, Jia, Gilbert, Andrew T. B., Gill, Peter M. W. (2010) Density functional triple jumping. Physical Chemistry Chemical Physics, 12 (36). 10759pp. doi:10.1039/c0cp00242a
Addicoat, Matthew A., Buntine, Mark A., Metha, Gregory F., Gilbert, Andrew T. B., Gill, Peter M. W. (2007) BFW:  A Density Functional for Transition Metal Clusters. The Journal of Physical Chemistry A, 111 (13). 2625-2628 doi:10.1021/jp067752l
Cooper, David L., Penotti, Fabio E., Karadakov, Peter B. (2023) Reassessing the Composition of Hybrid Orbitals in Contemporary VB Calculations. The Journal of Physical Chemistry A, 127 (23) 4949-4956 doi:10.1021/acs.jpca.3c01857
Simmonett, Andrew C., Gilbert, Andrew T. B., Gill, Peter M. W. (2005) An optimal point-charge model for molecular electrostatic potentials. Molecular Physics, 103. 2789-2793 doi:10.1080/00268970500187910
Fernandes, Gabriel F.S., Machado, Francisco B. C., Ferrão, Luiz F. A. (2023) Electronic Structure of Small Isolated and Supported Manganese Oxide Clusters. The Journal of Physical Chemistry A, 127 (42) 8773-8781 doi:10.1021/acs.jpca.3c01644
Varganov, Sergey A., Gilbert, Andrew T. B., Deplazes, Evelyne, Gill, Peter M. W. (2008) Resolutions of the Coulomb operator. The Journal of Chemical Physics, 128 (20). 201104pp. doi:10.1063/1.2939239
 
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