An ab initio multireference perturbation theory study on the manganese dimer

Celestino Angeli; Alex Cavallini; Renzo Cimiraglia

doi:10.1063/1.2949100

An ab initio multireference perturbation theory study on the manganese dimer

The Journal of Chemical Physics ◽

10.1063/1.2949100 ◽

2008 ◽

Vol 128 (24) ◽

pp. 244317 ◽

Cited By ~ 24

Author(s):

Celestino Angeli ◽

Alex Cavallini ◽

Renzo Cimiraglia

Keyword(s):

Perturbation Theory ◽

Ab Initio ◽

Multireference Perturbation Theory

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Ab Initio Molecular Dynamics of Excited-State Intramolecular Proton Transfer Using Multireference Perturbation Theory†

The Journal of Physical Chemistry A ◽

10.1021/jp072027b ◽

2007 ◽

Vol 111 (44) ◽

pp. 11302-11310 ◽

Cited By ~ 85

Author(s):

Joshua D. Coe ◽

Benjamin G. Levine ◽

Todd J. Martínez

Keyword(s):

Molecular Dynamics ◽

Perturbation Theory ◽

Excited State ◽

Proton Transfer ◽

Ab Initio ◽

Intramolecular Proton Transfer ◽

Ab Initio Molecular Dynamics ◽

Multireference Perturbation Theory

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Iron doped gold cluster nanomagnets: ab initio determination of barriers for demagnetization

Nanoscale Advances ◽

10.1039/c8na00359a ◽

2019 ◽

Vol 1 (4) ◽

pp. 1553-1559

Author(s):

Christopher Ehlert ◽

Ian P. Hamilton

Keyword(s):

Magnetic Properties ◽

Perturbation Theory ◽

Ab Initio ◽

Gold Cluster ◽

Gold Clusters ◽

Second Order ◽

Multireference Perturbation Theory ◽

Iron Doped

Magnetic properties of small- and nano-sized iron doped gold clusters are calculated at the level of second order multireference perturbation theory.

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Ab initio calculations on the equilibrium constant of the reaction NH2- + H2 ⇌ NH3 + H- by the SCF and many-body Rayleigh-Schrӧdinger perturbation theory

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19781965 ◽

1978 ◽

Vol 43 (8) ◽

pp. 1965-1973 ◽

Cited By ~ 6

Author(s):

Petr Čársky ◽

Rudolf Zahradník ◽

Miroslav Urban ◽

Vladimír Kellӧ

Keyword(s):

Perturbation Theory ◽

Ab Initio Calculations ◽

Ab Initio ◽

Equilibrium Constant ◽

Many Body

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Low-Lying Excited States of C120 and C151: A Multireference Perturbation Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp1019872 ◽

2010 ◽

Vol 114 (47) ◽

pp. 12363-12368 ◽

Cited By ~ 11

Author(s):

Tetsuya Sakata ◽

Yukio Kawashima ◽

Haruyuki Nakano

Keyword(s):

Perturbation Theory ◽

Excited States ◽

Multireference Perturbation Theory

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The 1Δg Dioxygen Ene Reaction with Propene: A Density Functional and Multireference Perturbation Theory Mechanistic Study

Chemistry - A European Journal ◽

10.1002/chem.200204522 ◽

2003 ◽

Vol 9 (11) ◽

pp. 2616-2626 ◽

Cited By ~ 13

Author(s):

Andrea Maranzana ◽

Giovanni Ghigo ◽

Glauco Tonachini

Keyword(s):

Perturbation Theory ◽

Density Functional ◽

Mechanistic Study ◽

Multireference Perturbation Theory ◽

Ene Reaction

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Erratum: The second hyperpolarizability of HCl and the effect of basis set variation on this property in hydrogen fluoride by fully coupled Hartree–Fock perturbation theory with a method for circumventing the transformation of two‐electron integrals. An ab initio study [J. Chem. Phys. 85, 2831 (1986)]

The Journal of Chemical Physics ◽

10.1063/1.455748 ◽

1988 ◽

Vol 89 (6) ◽

pp. 3931-3931

Author(s):

J. Waite ◽

M. G. Papadopoulos

Keyword(s):

Perturbation Theory ◽

Ab Initio ◽

Hydrogen Fluoride ◽

Chem Phys ◽

Basis Set ◽

Ab Initio Study ◽

Second Hyperpolarizability ◽

Hartree Fock ◽

Fully Coupled

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Convergence behavior of multireference perturbation theory: Forced degeneracy and optimization partitioning applied to the beryllium atom

Physical Review A ◽

10.1103/physreva.54.343 ◽

1996 ◽

Vol 54 (1) ◽

pp. 343-356 ◽

Cited By ~ 53

Author(s):

James P. Finley ◽

Rajat K. Chaudhuri ◽

Karl F. Freed

Keyword(s):

Perturbation Theory ◽

Multireference Perturbation Theory ◽

Convergence Behavior

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Infrared vibrational spectra and absolute intensities of fundamental bands of bis(trifluoromethyl)ketene: Ab initio interpretation using the second order operator Van Vleck perturbation theory

Journal of Quantitative Spectroscopy and Radiative Transfer ◽

10.1016/j.jqsrt.2021.107952 ◽

2021 ◽

Vol 276 ◽

pp. 107952

Author(s):

Sergey V. Krasnoshchekov ◽

Vladimir B. Laptev ◽

Ivan K. Gainullin

Keyword(s):

Perturbation Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Second Order ◽

Order Operator ◽

Absolute Intensities ◽

Van Vleck

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Resonance Raman spectra of uracil based on Kramers–Kronig relations using time-dependent density functional calculations and multireference perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.1697371 ◽

2004 ◽

Vol 120 (24) ◽

pp. 11564-11577 ◽

Cited By ~ 62

Author(s):

Johannes Neugebauer ◽

Bernd A. Hess

Keyword(s):

Perturbation Theory ◽

Raman Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Resonance Raman ◽

Time Dependent ◽

Multireference Perturbation Theory ◽

Resonance Raman Spectra ◽

Dependent Density

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Benchmark Studies of Spectroscopic Parameters for Hydrogen Halide Series via Scalar Relativistic State-Specic Multireference Perturbation Theory

Concepts and Methods in Modern Theoretical Chemistry ◽

10.1201/b14048-14 ◽

2016 ◽

pp. 156-171

Keyword(s):

Perturbation Theory ◽

Hydrogen Halide ◽

Multireference Perturbation Theory ◽

Spectroscopic Parameters

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