DALTON program package

All the calculations have been carried out using a local version of the Dalton program package [26]. The implementation of the Cauchy moments for the CCS, CC2, and CCSD models has been described in Ref. [4]. The CC3 Cauchy moments have been implemented by us following the outline presented in the previous section. 

The selection of configuration state functions to be included in MCSCF calculations is not a trivial task. Two approaches which can reduce the complexity of the problem are the complete active space self-consistent-field (CASSCF) [68] and the restricted active space self-consistent-field (RASSCF) [69] approach. Both are implemented in the Dalton program package [57] and are used in this study. Throughout the paper a CASSCF calculation is denoted by i active gactive RASSCF calculation by For the active spaces of HF, H2O, and CH4... 

In the following, we will first present a formal derivation of the general PE equations rooted in intermolecular perturbation theory. Next follows a derivation of the PE scheme within the concepts of time-dependent density functional theory, and finally, we present a few illustrative examples. The PE model has been implemented in the Dalton program package [14]. 

The calculations have been done using a local version of the Dalton 1.2 program package [57] and the ACESII program package [58,59]. 

At the present time, the simultaneous calculation of HFFs, APTs and AATs using analytical derivative ab initio methods has been implemented in three program packages CADPAC, DALTON and GAUSSIAN. The levels of implementation are ... 

The mass spectra analysis of peptides was performed on an Ultraflex-TOF-TOF instrument (Bruker Daltonics, Germany) with a MALDI source equipped with UV laser (337 run) operated with positive ion detection m/z 700-2,000) and in reflection mode. The spectra were processed using Flex Analysis 2.4 software. A SwisProt database search was performed using the MASCOT program package (Matrix Science, UK). The exact monoisotope masses and... 

F12 methods have by now been implemented in a number of free or licensed quantum-chemical program packages, in particular in the packages DALTON,MPQC, Molpro, and TURBOMOLE. The latter two packages use density fitting techniques to further reduce the computational effort. 

Named after John Dalton [ [ the father of modern atomic theory, this package is described by the authors (in the program manual) as in many respects an expert s program ... 

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