Hartree–Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction

Thom, Alex J. W.; Head‐Gordon, Martin

doi:10.1063/1.3236841

Cited by 109 publications

(203 citation statements)

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“…Alternative minima are obtained by applying a bias in density matrix space at the locations of previously found minima and using standard convergence algorithms on this modified potential energy surface. It is then possible to perform NOCI [139,140] Hamiltonian is more complicated than in orthogonal CI, it has been shown for some systems that the number of determinants to obtain qualitatively accurate results for ground and excited states of challenging systems such as polyenes is rather small (less than 100 or so) [140].…”

Section: Algorithm Developmentsmentioning

confidence: 99%

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Shao¹,

Gan²,

Epifanovsky³

et al. 2014

Molecular Physics

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2,645

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A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and openshell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr 2 dimer, exploring zeolitecatalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.Keywords quantum chemistry, software, electronic structure theory, density functional theory, electron correlation, computational modelling, Q-Chem Disciplines Chemistry CommentsThis article is from Molecular Physics: An International Journal at the Interface Between Chemistry and Physics 113 (2015): 184, doi:10.1080/00268976.2014. RightsWorks produced by employees of the U.S. Government as part of their official duties are not copyrighted within the U.S. The content of this document is not copyrighted. Authors 185A summary of the technical advances that are incorporated in the fourth major release of the Q-CHEM quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly corre...

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Section: Algorithm Developmentsmentioning

confidence: 99%

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Shao¹,

Gan²,

Epifanovsky³

et al. 2014

Molecular Physics

Self Cite

2,645

2,077

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“…There has also been renewed interest in the recent literature (see, for example, [100,101]) in non-orthogonal configuration interaction .…”

Section: Discussionmentioning

confidence: 99%

The Coulson–Fischer wave functions for the ground and excited states of H₂and HeH⁺: parametrisation using distributed Gaussian basis sets

Glushkov

Wilson

2014

Molecular Physics

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Coulson-Fischer wave functions are used to determine complete potential energy curves for the X 1 + g ground state of the H 2 molecule and for the first excited state EF 1 + g having the same symmetry. The Coulson-Fischer orbitals are parametrised by expansion in distributed Gaussian basis sets of s-type functions. The exponents of the Gaussian functions are generated by using an even-tempered prescription. An anharmonic model is used to locate the basis functions along the internuclear axis. Sequences of basis sets are used to reduce the basis set truncation error to the sub-μhartree level. Equations are derived to determine the generalised Coulson-Fischer orbitals for the excited state which ensure that orthogonality conditions with respect to the ground state are satisfied. Potential energy curves are also calculated using smaller basis sets for which both exponents and basis function positions are determined by invoking the variation principle. The results of calculations for the isoelectronic heteronuclear HeH + ion are also reported. The potential energy curves obtained in the present study are compared with literature values for both H 2 and HeH + .

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“…Not imposing orbital orthogonality is inconvenient, as the Slater-Condon rules become somewhat more complicated [60,61]. In the KS method, orthogonality is imposed in the Lagrangian, see Eq.(3).…”

Section: Outputmentioning

confidence: 99%

Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactions

Krishtal

Sinha

Genova

et al. 2015

J. Phys.: Condens. Matter

113

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Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to the computation of condensed phase systems, their excited states, and the evaluation of many-body interactions between the subsystems. As subsystem DFT is in principle an exact theory, any advance in this field can have a dual role. One is the possible applicability of a resulting method in practical calculations. The other is the possibility of shedding light on some quantummechanical phenomenon which is more easily treated by subdividing a supersystem into subsystems. An example of the latter is many-body interactions. In the discussion, we present some recent work from our research group as well as some new results, casting them in the current state-of-the-art in this review as comprehensively as possible.2

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Hartree–Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction

Cited by 109 publications

References 28 publications

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

The Coulson–Fischer wave functions for the ground and excited states of H₂and HeH⁺: parametrisation using distributed Gaussian basis sets

Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactions

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Hartree–Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction

Cited by 109 publications

References 28 publications

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

The Coulson–Fischer wave functions for the ground and excited states of H2and HeH+: parametrisation using distributed Gaussian basis sets

Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactions

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The Coulson–Fischer wave functions for the ground and excited states of H₂and HeH⁺: parametrisation using distributed Gaussian basis sets