In:
WIREs Computational Molecular Science, Wiley, Vol. 4, No. 3 ( 2014-05), p. 269-284
Abstract:
Dalton is a powerful general‐purpose program system for the study of molecular electronic structure at the H artree– F ock, K ohn– S ham, multiconfigurational self‐consistent‐field, M øller– P lesset, 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 H essians 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 http://www.daltonprogram.org for a number of UNIX platforms. This article is categorized under: Software 〉 Quantum Chemistry
Type of Medium:
Online Resource
ISSN:
1759-0876
,
1759-0884
DOI:
10.1002/wcms.2014.4.issue-3
Language:
English
Publisher:
Wiley
Publication Date:
2014
detail.hit.zdb_id:
2599565-0
detail.hit.zdb_id:
2732299-3
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