Parallel implementation of electronic structure energy, gradient, and Hessian calculations

Lotrich, Victor F.; Flocke, N.; Ponton, Mark; Yau, Anthony D.; Perera, Ajith; Deumens, Erik; Bartlett, R. J.

doi:10.1063/1.2920482

Cited by 157 publications

(127 citation statements)

References 37 publications

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“…Free GTO codes include the linear-scaling codes Ergo, [34,35] FreeON, [36] and CP2K, [37,38] and the orbital-based ACES II [39,40] and ACES III, [40,41] MPQC, [42] NWChem, [5,6] and PSI3 [43,44] codes. These programs constantly provide the usual functionalities related to energetics and static response functions, but often it is difficult to find software for more specific calculations, for example, for various spectroscopic applications.…”

Section: Introductionmentioning

confidence: 99%

ERKALE—A flexible program package for X‐ray properties of atoms and molecules

et al. 2012

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ERKALE is a novel software program for computing X-ray properties, such as ground-state electron momentum densities, Compton profiles, and core and valence electron excitation spectra of atoms and molecules. The program operates at Hartree-Fock or density-functional level of theory and supports Gaussian basis sets of arbitrary angular momentum and a wide variety of exchange-correlation functionals. ERKALE includes modern convergence accelerators such as Broyden and ADIIS and it is suitable for general use, as calculations with thousands of basis functions can routinely be performed on desktop computers. Furthermore, ERKALE is written in an object oriented manner, making the code easy to understand and to extend to new properties while being ideal also for teaching purposes.

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Section: Introductionmentioning

confidence: 99%

ERKALE—A flexible program package for X‐ray properties of atoms and molecules

et al. 2012

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“…In addition there is a range of non-commercial programs which also represent the result of substantial collaborations. These include ACES III [8], CFOUR [9], Dalton [10], GAMESS US [11] and UK [12], NWChem [13], and Psi [14]. Many other related codes exist in the condensed matter physics community, where periodic rather than molecular systems are typically the primary focus.…”

Section: Introductionmentioning

confidence: 99%

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

Shao¹,

Gan²,

Epifanovsky³

et al. 2014

Molecular Physics

2,712

2,077

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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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“…The most recent promising variation is the newly developed CC(P;Q) approach [39,40], which is obtained by merging the renormalized [41] and active-space coupled cluster [42] methods. At present all implementations of CC excited state methods (except CC2) are currently based on canonical orbitals, although much progress has been made in creating efficient parallel implementations for example in packages like NWCHEM [43] and ACES III [44]. Viable local versions of EOM-CC/ CCLRT are still under development.…”

Section: Introductionmentioning

confidence: 99%

Similarity transformed equation of motion coupled cluster theory revisited: a benchmark study of valence excited states

2013

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The Similarity Transformed Equation of Motion Coupled Cluster (STEOM-CC) method is benchmarked against CC3 and EOM-CCSDT-3 for a large test set of valence excited states of organic molecules studied by Schreiber et al. [M. Schreiber, M.R. Silva-Junior, S.P. Sauer, and W. Thiel, J. Chem. Phys. 128, 134110 (2008)]. STEOM-CC is found to behave quite satisfactorily and provides significant improvement over EOM-CCSD, CASPT2, and NEVPT2 for singlet excited states; lowering standard deviations of these methods by almost a factor of two. Triplet excited states are found to be described less accurately, however. Besides the parent version of STEOM-CC additional variations are considered. STEOM-D includes a perturbative correction from doubly excited determinants. The novel STEOM-H ( ) approach presents a sophisticated technique to render the STEOM-CC transformed Hamiltonian hermitian. In STEOM-PT the expensive CCSD step is replaced by MBPT(2), while Extended STEOM (EXT-STEOM) provides access to doubly excited states. To study orbital invariance in STEOM, we investigate orbital rotation in the STEOM-ORB approach.Comparison of theses variations of STEOM for the large test set provides a comprehensive statistical basis to gauge the usefulness of these approaches.

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Parallel implementation of electronic structure energy, gradient, and Hessian calculations

Cited by 157 publications

References 37 publications

ERKALE—A flexible program package for X‐ray properties of atoms and molecules

ERKALE—A flexible program package for X‐ray properties of atoms and molecules

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

Similarity transformed equation of motion coupled cluster theory revisited: a benchmark study of valence excited states

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