نتائج البحث

Gaussian basis functions for an orbital‐free‐related density functional theory of atoms.

• Authors : LeMaitre, Phil A.¹ (AUTHOR); Thompson, Russell B.^1,2 (AUTHOR)

• Source: International Journal of Quantum Chemistry. 6/15/2023, Vol. 123 Issue 12, p1-19. 19p.

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The self-consistent charge density functional tight-binding theory study of carbon adatoms using tuned Hubbard U parameters.

• Authors : Wang, Jia^1,2; Dai, Xing^1,2; Jiang, Wanrun^1,2

• Source: International Journal of Quantum Chemistry. 2/15/2017, Vol. 117 Issue 4, pn/a-N.PAG. 8p.

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A discussion on the relativistic corrections of the electronic structures of multi‐electron atoms.

• Authors : Nanni, Luca

Subjects: PHYSICAL & theoretical chemistry; PHYSICAL laws; ELECTRONIC structureEINSTEIN, Albert, 1879-1955

• Source: International Journal of Quantum Chemistry; 10/5/2023, Vol. 123 Issue 19, p1-15, 15p

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Polarizable embedding based on multiconfigurational methods: Current developments and the road ahead.

• Authors : Hedegård, Erik D.¹; Jensen, Hans Jørgen Aa.¹; Kongsted, Jacob¹

• Source: International Journal of Quantum Chemistry. Sep2014, Vol. 114 Issue 17, p1102-1107. 7p.

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Theoretical computation of low-lying electronic states of HCNS: A CASPT2 study.

• Authors : Kong, Chui‐Peng¹; Zhao, Zeng‐Xia¹; Zhang, Hong‐Xing¹

• Source: International Journal of Quantum Chemistry. May2013, Vol. 113 Issue 9, p1416-1421. 6p. 2 Diagrams, 4 Charts.

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Self-consistent field treatment and analytical energy gradient of local response dispersion method.

• Authors : Ikabata, Yasuhiro¹; Sato, Takeshi¹; Nakai, Hiromi^1,2,3

• Source: International Journal of Quantum Chemistry. Feb2013, Vol. 113 Issue 3, p257-262. 6p.

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A CASSCF/CASPT2 study on the low-lying electronic states of the CH3SS and its cation.

• Authors : Song, Ming‐Xing¹ (AUTHOR); Zhao, Zeng‐Xia¹ (AUTHOR); Zhang, Wei¹ (AUTHOR)

• Source: International Journal of Quantum Chemistry. Mar2012, Vol. 112 Issue 6, p1537-1546. 10p. 2 Diagrams, 6 Charts, 1 Graph.

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Applications of CASSCF.

• Authors : Larsson, Sven¹ (AUTHOR)

• Source: International Journal of Quantum Chemistry. 2011, Vol. 111 Issue 13, p3424-3430. 7p.

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The CASSCF method: A perspective and commentary.

• Authors : Olsen, Jeppe¹ (AUTHOR)

• Source: International Journal of Quantum Chemistry. 2011, Vol. 111 Issue 13, p3267-3272. 6p.

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Perspective on 'The restricted active space self-consistent-field method, implemented with a split-graph unitary group approach'.

• Authors : Gordon, Mark S.¹ (AUTHOR) ; Roskop, Luke¹ (AUTHOR); Devarajan, Ajitha¹ (AUTHOR)

• Source: International Journal of Quantum Chemistry. 2011, Vol. 111 Issue 13, p3280-3283. 4p.

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