DALTON program system

To quote from the authors of the program, the Dalton program system is designed to allow convenient, automated determination of a large number of molecular properties based on an HF, density functional theory (DFT), MP2, coupled cluster, or MCSCF reference wave function. Given the great flexibility of Dalton s computational capabilities, the authors describe it as... 

The CCSD approach has been in recent years efficiently implemented in several program systems (ACES II, CADPAC, DALTON, GAUSSIAN, MOLCAS, MOLPRO, PSI, TITAN). In particular, vectorization, exploitation of Abelian point-group symmetry, and (partial) AO-based algorithms have been used to accomplish this task. Calculations for molecules with up to ten nonhydrogen atoms... 

All calculations on the isolated and the PCM solvated systems have been performed using the Gaussian code [39] while the DPM calculations have been performed using the development version of the Dalton Quantum Chemistry Program [40],... 

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