Lines should contain the symmetry-unique index of the atom for which the default N of isotopic specifications, and then by n lines. Isotopes or arbitrary masses can be chosen. By default, the mass of the mostĪbundant or stable isotope is used for each atom. ISOTopes Specify isotopic substitutions or atomic masses. The length can be followed byĪngstrom which indicates the unit in which the length The latter is used as a threshold when printing outĪngles and dihedral angles. The radius defining the maximum length of a bond follows on RTRN Max number of atoms for which bond lengths, angles and dihedral Note that this directory must also be host to This file into directory specified in BASDIRīASLIB The keyword followed by the absolute path to the basis set library directory. In order to use a local copy of a basis set file with name FOO - place The value can be either an absolute path (started from /) or relative to Keyword Meaning TITLE The keyword followed by a title.īASDIR The keyword allows to set up an extra location for basis set files. The Gateway input section always starts with the program reference: the option to use the Saddle method to locate transitions state geometries.options for finite nuclear charge distribution models in association with relativistic calculations, and.Or the PCM model and options for Pauli repulsion integral and external field integrals, parameters for reaction field calculations, i.e.explicit auxiliary basis sets in terms of CD basis sets (aCD and acCD) or.the molecular structure (coordinates, symmetry and basis sets),.This sections will describe the various possible input blocks in Gateway. If it is used in a combination with geometry optimization it should run GATEWAY destroys the communication file RUNFILE, Note, that gateway module does notĬompute any integral, and so must be followed by run of SEWARD All keywordsįor this module can also appear as an input for SEWARD, however,įor clearity the information about molecular system can be placedĪs an input for this module. System (geometry, basis sets, symmetry) to be used for future calculations. The Gateway module collects information about molecular 8.17.1.10 QM/MM calculations with MOLCAS/Gromacs.8.17.1.9 Geometry optimization using constrained internal coordinates.8.17.1.8 The Saddle method for transition state optimization.8.17.1.7 Keywords associated with nuclear charge distribution models.8.17.1.6 Keywords associated to one-electron integrals.8.17.1.5.3 Input for the Kirkwood and PCM models.8.17.1.5.2 The Polarizable Continuum Model, PCM.8.17.1.2 Molecular structure: coordinates, symmetry and basis sets.

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