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

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... 

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 ... 

However in the packaging sector the large majority of the diffusion processes in polymers imply penetrants with a relative molecular weight ranging between 100 and 1200 daltons and have often quite complex structures. From experiments one knows that these diffusion processes are characterized by D ranging from 10 9 to 10"l2cm2/s or even lower levels (see Appendix I). In (98) it was stated that, to study with MD techniques polymer penetrant systems in which the D are that small, is certainly out of reach for several generations of supercomputers to come. 

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 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... 

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 ... 

Rae A, Dalton S, Bixenman M. Cleaning with a centrifugal semi-aqueous process. Electronic Packaging and Production. Aug. 2001. 

The calculation of the has been implemented at different levels of theory in several computer codes of widespread use. The HFF, APT and AAP tensors, as derivatives of energies and wave functions with respect to the proper perturbations, can be evaluated using either numerically (finite differences of gradients) or directly, analytically. Software packages that are capable of VCD spectra calculations are available commercially. Here, we present, in alphabetical order, the most popular software packages implementing analytical derivatives in the calculations of the HHF, APT and AAP tensors (a) Amsterdam Density Functional, ADF [103] (b) CADPAC [104] (c) DALTON [105] and (d) GAUSSIAN, G03, G09 release [106, 107]. 

The frozen density-embedding (FDE) formalism [52] developed by Wesolowski and Warshel [52-54] has been applied to a plethora of chemical problems, for instance, solvent effects on different types of spectroscopy [55-57], magnetic properties [58-62], excited states [55, 63-66], charge transfer states [49, 67, 68]. Computationally, FDE is available for molecular systems in ADF [51, 69], Dalton [70, 71], Q-Chem [72, 73], and Turbomole [74-76] packages, as well as for molecular periodic systems in CP2K [77, 78] and fully periodic systems (although in different flavors) in CASTEP [79, 80], Quantum Espresso [81-83], and Abinit [84, 85]. 

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