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The Dalton quantum chemistry program system
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2014 (Engelska)Ingår i: Wiley Interdisciplinary Reviews. Computational Molecular Science, ISSN 1759-0876, Vol. 4, nr 3, s. 269-284Artikel i tidskrift (Refereegranskat) Published
Fritextbeskrivning
Abstract [en]

Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environmental effects may be included using various dielectric-medium and quantum-mechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. Dalton is distributed at no cost from for a number of UNIX platforms.

Ort, förlag, år, upplaga, sidor
2014. Vol. 4, nr 3, s. 269-284
Nyckelord [en]
Self-Consistent-Field, Density-Functional Theory, Coupled-Cluster Singles, Polarizable Continuum Model, Response Theory Calculations, London Atomic Orbitals, Ab-Initio Calculations, Frequency-Dependent Polarizabilities, Plesset Perturbation-Theory, Natural Circular-Dichroism
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Bioinformatik (beräkningsbiologi) Teoretisk kemi
Identifikatorer
URN: urn:nbn:se:kth:diva-145261DOI: 10.1002/wcms.1172ISI: 000334522200006Scopus ID: 2-s2.0-84898548879OAI: oai:DiVA.org:kth-145261DiVA, id: diva2:717631
Forskningsfinansiär
Swedish e‐Science Research Center
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QC 20140516

Tillgänglig från: 2014-05-16 Skapad: 2014-05-15 Senast uppdaterad: 2018-01-11Bibliografiskt granskad

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Vahtras, OlavÅgren, Hans

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Bast, RadovanNorman, PatrickRinkevicius, ZilvinasVahtras, OlavÅgren, Hans
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Teoretisk kemi och biologiSeRC - Swedish e-Science Research Centre
Bioinformatik (beräkningsbiologi)Teoretisk kemi

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