DALTON Molecular Program

Molden (we tested Version 3.6) is a molecular display program. It can display molecular geometries read from a number of molecular file formats. Various views of the wave function can be displayed from the output of the Gaussian and GAMESS programs. Some functionality is available from MOP AC and AMP AC files. Conversion programs are available to import wave functions from ADF, MOLPRO, ACES II, MOLCAS, DALTON, Jaguar, and HONDO. 

T. Helgaker et ah, Dalton, A Molecular Electronic Structure Program, Release 1.2, 2001, see http //www.kjemi.uio.no/software/dalton/dalton.html... 

Dalton, a molecular electronic structure program. Release 1.2 (2001), written by T. Helgaker,... 

Following Lavoisier, chemists had a set of rules and a provisional list of elements to work with. Later, using Dalton s atomic theory and his laws of combining proportions, chemists were able to determine atomic weights and to arrive at molecular formulas indicating the nature and number of the atoms in a molecule. Molecules, the smallest part of a compound that possessed the chemical properties of that compound, could then be classified. Berzelius s classification of mineral compounds rested upon his discoveries about the electrochemical properties of atoms, an explanatory notion grafted onto Dalton s simple atomic theory. Chemists were able to establish research programs based... 

Programs Gaussian 98and 03, Gaussian Inc., Wallingford, CT 06492 USA Dalton, a Molecular Electronic Structure Program, University of Oslo, 2001. 

Dalton A molecular electronic structure program, release 2.0, 2005. See http // daltonprogram.org/ (accessed 4.05.11). 

By programming the injector as high as 600°C, high molecular weight samples have been run successfully. One recent paper [9] reports the analysis of a polyethylene standard with an average molecular weight of 1000 Daltons and the successful separation and detection of the 100-carbon pol5mier with a molecular wei t around 1500. More details can be found in this paper and the references listed in it. 

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