Relations between the aromaticity and magnetic dipole transitions in the electronic spectra of hetero[8]circulenes

R. R. Valiev; G. V. Baryshnikov; D. Sundholm

doi:10.1039/c8cp05694c

Relations between the aromaticity and magnetic dipole transitions in the electronic spectra of hetero[8]circulenes

Physical Chemistry Chemical Physics ◽

10.1039/c8cp05694c ◽

2018 ◽

Vol 20 (48) ◽

pp. 30239-30246 ◽

Cited By ~ 6

Author(s):

R. R. Valiev ◽

G. V. Baryshnikov ◽

D. Sundholm

Keyword(s):

Perturbation Theory ◽

Magnetic Dipole ◽

Electronic Spectra ◽

Second Order ◽

Induced Current ◽

Current Densities ◽

Magnetic Dipole Transitions ◽

Moller Plesset ◽

Plesset Perturbation Theory

Magnetically induced current densities have been calculated at the second-order Møller–Plesset perturbation theory (MP2) level for seven hetero[8]circulenes and their dicationic and dianionic forms.

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A scaled explicitly correlated F12 correction to second-order Møller–Plesset perturbation theory

The Journal of Chemical Physics ◽

10.1063/5.0033411 ◽

2021 ◽

Vol 154 (4) ◽

pp. 044101

Author(s):

L. Urban ◽

T. H. Thompson ◽

C. Ochsenfeld

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Explicitly Correlated ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Second order Møller-Plesset perturbation theory based upon the fragment molecular orbital method

The Journal of Chemical Physics ◽

10.1063/1.1769362 ◽

2004 ◽

Vol 121 (6) ◽

pp. 2483 ◽

Cited By ~ 215

Author(s):

Dmitri G. Fedorov ◽

Kazuo Kitaura

Keyword(s):

Perturbation Theory ◽

Molecular Orbital ◽

Second Order ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

Moller Plesset ◽

Plesset Perturbation Theory

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NMR shielding tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge including atomic orbitals

The Journal of Chemical Physics ◽

10.1063/1.4744102 ◽

2012 ◽

Vol 137 (8) ◽

pp. 084107 ◽

Cited By ~ 25

Author(s):

Stefan Loibl ◽

Martin Schütz

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Atomic Orbitals ◽

Shielding Tensors ◽

Moller Plesset ◽

Plesset Perturbation Theory

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The molecular gradient using the divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation theory: The DEC-RI-MP2 gradient

The Journal of Chemical Physics ◽

10.1063/1.4956454 ◽

2016 ◽

Vol 145 (2) ◽

pp. 024106 ◽

Cited By ~ 15

Author(s):

Dmytro Bykov ◽

Kasper Kristensen ◽

Thomas Kjærgaard

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Resolution Of The Identity ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Exploring the Properties of H 2 O@C 60 with the Local Second‐Order Møller‐Plesset Perturbation Theory: Blue or Red Shift in C 60 and H 2 O Fundamentals to Expect?

ChemistrySelect ◽

10.1002/slct.202103004 ◽

2021 ◽

Vol 6 (42) ◽

pp. 11583-11590

Author(s):

Grygoriy A. Dolgonos

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Red Shift ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Publisher’s Note: “An atomic orbital-based reformulation of energy gradients in second-order Møller–Plesset perturbation theory” [J. Chem. Phys. 128, 154101 (2008)]

The Journal of Chemical Physics ◽

10.1063/1.2931939 ◽

2008 ◽

Vol 128 (20) ◽

pp. 209902 ◽

Cited By ~ 2

Author(s):

Sabine Schweizer ◽

Bernd Doser ◽

Christian Ochsenfeld

Keyword(s):

Perturbation Theory ◽

Atomic Orbital ◽

Chem Phys ◽

Second Order ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Comparison of bis(alkylthio)carbenes by density functional and Second‐order Møller–Plesset perturbation theory

Journal of Physical Organic Chemistry ◽

10.1002/poc.4122 ◽

2020 ◽

Vol 34 (1) ◽

Author(s):

Keywan Rahmi ◽

Mohammad Z. Kassaee ◽

Neda Khorshidvand

Keyword(s):

Perturbation Theory ◽

Density Functional ◽

Second Order ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Efficient parallel algorithm of second-order Møller-Plesset perturbation theory with resolution-of-identity approximation (RI-MP2)

International Journal of Quantum Chemistry ◽

10.1002/qua.22068 ◽

2009 ◽

Vol 109 (10) ◽

pp. 2121-2130 ◽

Cited By ~ 52

Author(s):

Michio Katouda ◽

Shigeru Nagase

Keyword(s):

Perturbation Theory ◽

Parallel Algorithm ◽

Second Order ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Local explicitly correlated second-order Møller–Plesset perturbation theory with pair natural orbitals

The Journal of Chemical Physics ◽

10.1063/1.3624370 ◽

2011 ◽

Vol 135 (7) ◽

pp. 074107 ◽

Cited By ~ 72

Author(s):

David P. Tew ◽

Benjamin Helmich ◽

Christof Hättig

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Natural Orbitals ◽

Explicitly Correlated ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Magnetizability and rotational g tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals

The Journal of Chemical Physics ◽

10.1063/1.4884959 ◽

2014 ◽

Vol 141 (2) ◽

pp. 024108 ◽

Cited By ~ 5

Author(s):

Stefan Loibl ◽

Martin Schütz

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Atomic Orbitals ◽

Moller Plesset ◽

Plesset Perturbation Theory

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