Consequences of Spin Contamination in Unrestricted Calculations on Open-Shell Species: Effect of Hartree−Fock and Møller−Plesset Contributions in Hybrid and Double-Hybrid Density Functional Theory Approaches†

Density Functional ◽

Open Shell ◽

Functional Theory ◽

Spin Contamination ◽

Hartree Fock ◽

Species Effect ◽

Moller Plesset ◽

Calculated gas-phase infrared spectra of 2,2,5,5,8,8-hexamethylhexahydroimidazo[1,2-a]-pyrazine-3,6-dione: relative performance of Hartree–Fock and hybrid density functional theory methods

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/s1386-1425(00)00476-5 ◽

2001 ◽

Vol 57 (6) ◽

pp. 1271-1282 ◽

Cited By ~ 7

Author(s):

Vladimir A. Basiuk

Keyword(s):

Gas Phase ◽

Infrared Spectra ◽

Density Functional ◽

Relative Performance ◽

Functional Theory ◽

Hartree Fock ◽

Violations of N-representability from spin-unrestricted orbitals in Møller–Plesset perturbation theory and related double-hybrid density functional theory

Molecular Physics ◽

10.1080/00268970902835637 ◽

2009 ◽

Vol 107 (8-12) ◽

pp. 1223-1232 ◽

Cited By ~ 50

Author(s):

Westin Kurlancheek ◽

Martin Head-Gordon

Keyword(s):

Perturbation Theory ◽

Density Functional ◽

Functional Theory ◽

Moller Plesset ◽

Hybrid Density Functional ◽

Plesset Perturbation Theory

Density-functional theory and hybrid density-functional theory continuum solvation models for aqueous and organic solvents: universal SM5.43 and SM5.43R solvation models for any fraction of Hartree-Fock exchange

Theoretical Chemistry Accounts ◽

10.1007/s00214-004-0614-z ◽

2005 ◽

Vol 113 (2) ◽

pp. 107-131 ◽

Cited By ~ 23

Author(s):

Jason D. Thompson ◽

Christopher J. Cramer ◽

Donald G. Truhlar

Keyword(s):

Organic Solvents ◽

Density Functional ◽

Continuum Solvation ◽

Functional Theory ◽

Hartree Fock ◽

Solvation Models ◽

Optimization and Basis-Set Dependence of a Restricted-Open-Shell Form of B2-PLYP Double-Hybrid Density Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/jp9042864 ◽

2009 ◽

Vol 113 (36) ◽

pp. 9861-9873 ◽

Cited By ~ 68

Author(s):

David C. Graham ◽

Ambili S. Menon ◽

Lars Goerigk ◽

Stefan Grimme ◽

Leo Radom

Keyword(s):

Density Functional ◽

Open Shell ◽

Basis Set ◽

Functional Theory ◽

Shell Form ◽

Linear scaling exchange gradients for Hartree–Fock and hybrid density functional theory

Chemical Physics Letters ◽

10.1016/s0009-2614(00)00865-4 ◽

2000 ◽

Vol 327 (3-4) ◽

pp. 216-223 ◽

Cited By ~ 67

Author(s):

Christian Ochsenfeld

Keyword(s):

Density Functional ◽

Linear Scaling ◽

Functional Theory ◽

Hartree Fock ◽

Two-dimensional g-C3N4/Ti2CO2 heterostructure as a direct Z-scheme photocatalyst for water splitting: A hybrid density functional theory investigation

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2021.114872 ◽

2021 ◽

pp. 114872

Author(s):

X. Liu ◽

W. Kang ◽

L. Qi ◽

J. Zhao ◽

Y. Wang ◽

...

Keyword(s):

Water Splitting ◽

Density Functional ◽

Two Dimensional ◽

Functional Theory ◽

Hybrid Density Functional Theory Study on Structural and Optoelectronic Properties of ZnSe1–xTex for the Photocatalytic Applications

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c03670 ◽

2021 ◽

Author(s):

Sajjad Hussain ◽

Lingju Guo ◽

Tao He

Keyword(s):

Density Functional ◽

Optoelectronic Properties ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structural And Optoelectronic Properties ◽

Hybrid Density Functional ◽

Photocatalytic Applications

Hybrid Density Functional Theory Studies on the Magnetic Interactions and the Weak Covalent Bonding for the Phenalenyl Radical Dimeric Pair

Journal of the American Chemical Society ◽

10.1021/ja0177197 ◽

2002 ◽

Vol 124 (37) ◽

pp. 11122-11130 ◽

Cited By ~ 76

Author(s):

Yu Takano ◽

Takeshi Taniguchi ◽

Hiroshi Isobe ◽

Takashi Kubo ◽

Yasushi Morita ◽

...

Keyword(s):

Density Functional ◽

Covalent Bonding ◽

Magnetic Interactions ◽

Functional Theory ◽

Accurate quadruple-ζ basis-set approximation for double-hybrid density functional theory with an order of magnitude reduction in computational cost

Theoretical Chemistry Accounts ◽

10.1007/s00214-013-1426-9 ◽

2013 ◽

Vol 133 (2) ◽

Cited By ~ 18

Author(s):

Bun Chan ◽

Leo Radom

Keyword(s):

Density Functional ◽

Computational Cost ◽

Basis Set ◽

Functional Theory ◽

Order Of Magnitude ◽

Set Approximation ◽

Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures

Physical Chemistry Chemical Physics ◽

10.1039/c9cp02648g ◽

2019 ◽

Vol 21 (34) ◽

pp. 18612-18621 ◽

Cited By ~ 34

Author(s):

M. Idrees ◽

H. U. Din ◽

R. Ali ◽

G. Rehman ◽

T. Hussain ◽

...

Keyword(s):

Solar Cell ◽

Density Functional ◽

Van Der Waals ◽

Density Functional Theory Calculations ◽

Van Der Waals Heterostructures ◽

Functional Theory ◽

Janus monolayers and their van der Waals heterostuctures are investigated by hybrid density functional theory calculations.