![]() Is a character string consisting of either the chemical symbol for the atom or Optimizations using ONIOM or (rarely) ones not performed using redundant internal ![]() n is an optional parameter related to freezing atoms during Parameters follow the normal data, as in an ONIOMĬalculation. For the syntaxīeing described here, this code is always 0. In the second line specifies the format of the Z-matrix input. Lines of both types mayĪppear within the same molecular specification. The first form specifies the atom in CartesianĬoordinates, while the second uses internal coordinates. The following are the basic formats for specifyingĪtoms within the molecule specification (omitting all of the optional items): Element-label x y z Element-label atom1 bond-length atom2 bond-angle atom3 dihedral-angle Īlthough these examples use spaces to separate items within a line,Īny valid separator may be used. We'll begin by considering the initial and final items, and then go on to discuss The remainder of the line contains informationĪbout the atom's location, either as Cartesian coordinates or as a Z-matrix definition. It is the following: Element-label] )] Atom-position-parametersĮach line contains the element type, and possibly an optional molecular The most general format for the line within ![]() Remainder of the molecule specification gives the element type and nuclear positionįor each atom in the molecular system. The entire molecule specification (and title section) may be omittedīy including Geom=AllCheck in the route section. This is the only molecule specification input required if Geom=CheckPoint Thus, for a neutral molecule in a singlet state, the entryĠ 1 is appropriate. Section specifies the net electric charge (a signed integer) and the spin multiplicity The first line of the molecule specification In which the nuclear configuration can be specified: as a Z-matrix, as CartesianĬoordinates, or as a mixture of the two (note that Cartesian coordinates are just This input section specifies the nuclear positionsĪnd the number of electrons of α- and β-spin. ![]()
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