IMIT   21220
INSTITUTO DE MODELADO E INNOVACION TECNOLOGICA
Unidad Ejecutora - UE
artículos
Título:
The Dalton quantum chemistry program system
Autor/es:
JUAN I. MELO; ET. AL
Revista:
Wiley Interdisciplinary Reviews: Computational Molecular Science
Editorial:
John Wiley & Sons Ltd
Referencias:
Lugar: New York; Año: 2014 vol. 4 p. 269 - 289
ISSN:
1759-0884
Resumen:
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, Møller?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. Molecu- lar gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical ac- tivity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic re- sponse theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environ- mental 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. ⃝C 2013 John Wiley & Sons, Ltd.