Zmatrix angle 5 variables11/8/2023 ![]() Is defined by the order of the generators as The order within a given sequence is arbitrary and the generatorsĬan be given in any sequence. Represented as a sequence of up to three of the characters x, y, and Generators of a point group is the minimal set of symmetry operators Three different point group generators specified on that line. Keyword Meaning SYMMetry Symmetry specification follows on next line. The default units are atomic units.īy default, symmetry is not used in the calculation. If the geometry is specified in a native MOLCAS format, only symmetry The three different modes will be described below. If Coord is used, it assumes that the input is in XYZ format. Gateway makes a decision about the type of the input based on keywords. Note that only XYZ input for Gateway is supported by Graphical User interface. the so-called native input (old MOLCAS standard),.There are three different ways to specify the molecular structure, symmetry and If more fine-grained specifications are wanted, additional center types must beĬreated by using several BASIs Set blocks for the same element (nativeĨ.17.1.2 Molecular structure: coordinates, symmetry and basis sets This usually means all atoms of a given element with the same basis set. Note that all atoms belonging to the same ``center type'' must have the Isotope) or the desired mass in dalton, in the latter case the keyword Dalton Masses for most known isotopes are available in the code, use 0 for the default Mass is to be modified and either the mass number of the desired isotope (tabulated 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. ![]()
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